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CHEMBRIDGE-ZINC04884495

MMsINC code: MMs00808613

Type: Neutral
Formula: C₂₄H₂₆N₂O₅

SMILES:

O1c2cc(ccc2OC1)C1N(CCN(C)C)C(=O)C(O)=C1C(=O)c1cc(ccc1C)C

InChI:

InChI=1/C24H26N2O5/c1-14-5-6-15(2)17(11-14)22(27)20-21(16-7-8-18-19(12-16)31-13-30-18)26(10-9-25(3)4)24(29)23(20)28/h5-8,11-12,21,28H,9-10,13H2,1-4H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.8 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 422.481 g/mol	logS: -4.66343	SlogP: 3.26754	Reactive groups: 1

Topological Properties
Globularity: 0.268293	Sterimol/B1: 4.51083	Sterimol/B2: 5.26625	Sterimol/B3: 5.68332
Sterimol/B4: 6.04313	Sterimol/L: 15.6332

Surface and Volume Properties
Accessible surface: 648.133	Positive charged surface: 453.28	Negative charged surface: 194.853	Volume: 402.75
Hydrophobic surface: 497.922	Hydrophilic surface: 150.211

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00808618 CHEMBRIDGE-ZINC04884495	MMs00808615 CHEMBRIDGE-ZINC04884495	MMs00808620 CHEMBRIDGE-ZINC04884495
MMs00808614 CHEMBRIDGE-ZINC04884495	MMs00808616 CHEMBRIDGE-ZINC04884495	MMs00808617 CHEMBRIDGE-ZINC04884495
MMs00808619 CHEMBRIDGE-ZINC04884495