MMsINC Database Search


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MMsINC code: MMs03664670

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O1c2c(C=C(C(=O)N(CN3CCCC3=O)c3ccc(cc3)C)C1=O)cccc2

InChI:

InChI=1/C22H20N2O4/c1-15-8-10-17(11-9-15)24(14-23-12-4-7-20(23)25)21(26)18-13-16-5-2-3-6-19(16)28-22(18)27/h2-3,5-6,8-11,13H,4,7,12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=194.849 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -5.14956	SlogP: 2.91052	Reactive groups: 0

Topological Properties
Globularity: 0.101979	Sterimol/B1: 2.51437	Sterimol/B2: 2.76528	Sterimol/B3: 5.79916
Sterimol/B4: 7.88878	Sterimol/L: 16.4679

Surface and Volume Properties
Accessible surface: 591.35	Positive charged surface: 357.848	Negative charged surface: 233.502	Volume: 349.625
Hydrophobic surface: 505.386	Hydrophilic surface: 85.964

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.