MMsINC Database Search


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MMsINC code: MMs01652067

Type: Neutral
Formula: C₂₄H₂₄N₂O₅

SMILES:

O(CC)c1cc(ccc1OCC(=O)N(C)C)\C=C\c1nc2c(cccc2)c(c1)C(O)=O

InChI:

InChI=1/C24H24N2O5/c1-4-30-22-13-16(10-12-21(22)31-15-23(27)26(2)3)9-11-17-14-19(24(28)29)18-7-5-6-8-20(18)25-17/h5-14H,4,15H2,1-3H3,(H,28,29)/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.559 kcal/mol

Physical Properties
Molecular Weight: 420.465 g/mol	logS: -4.83757	SlogP: 3.9691	Reactive groups: 0

Topological Properties
Globularity: 0.00494173	Sterimol/B1: 2.37391	Sterimol/B2: 2.40444	Sterimol/B3: 2.51384
Sterimol/B4: 11.7048	Sterimol/L: 21.4248

Surface and Volume Properties
Accessible surface: 752.773	Positive charged surface: 496.394	Negative charged surface: 250.97	Volume: 404
Hydrophobic surface: 571.381	Hydrophilic surface: 181.392

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

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

MMs01652068
ENAMINE-ZINC06053021