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CHEMDIV-ZINC04870430

MMsINC code: MMs00958867

Type: Tautomer
Formula: C₂₄H₂₆N₂O₅

SMILES:

O1CCN(CC1)CCN1C(C(C(=O)c2ccc(OC)cc2)=C(O)C1=O)c1ccccc1

InChI:

InChI=1/C24H26N2O5/c1-30-19-9-7-18(8-10-19)22(27)20-21(17-5-3-2-4-6-17)26(24(29)23(20)28)12-11-25-13-15-31-16-14-25/h2-10,21,28H,11-16H2,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.484 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 422.481 g/mol	logS: -4.10235	SlogP: 2.7012	Reactive groups: 1

Topological Properties
Globularity: 0.150615	Sterimol/B1: 2.26759	Sterimol/B2: 2.53521	Sterimol/B3: 7.95982
Sterimol/B4: 8.38396	Sterimol/L: 17.6779

Surface and Volume Properties
Accessible surface: 689.367	Positive charged surface: 486.005	Negative charged surface: 203.362	Volume: 401.625
Hydrophobic surface: 556.675	Hydrophilic surface: 132.692

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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Parent related molecule:

MMs00958866
CHEMDIV-ZINC04870430