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MMsINC code: MMs01592729

Type: Tautomer
Formula: C₂₃H₂₂N₂O₃

SMILES:

O(C(=O)c1ccc(NC(=O)CNC(c2ccccc2)c2ccccc2)cc1)C

InChI:

InChI=1/C23H22N2O3/c1-28-23(27)19-12-14-20(15-13-19)25-21(26)16-24-22(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,22,24H,16H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.814 kcal/mol

Physical Properties
Molecular Weight: 374.44 g/mol	logS: -5.27144	SlogP: 3.8864	Reactive groups: 0

Topological Properties
Globularity: 0.0757954	Sterimol/B1: 3.90475	Sterimol/B2: 4.66903	Sterimol/B3: 5.10751
Sterimol/B4: 6.44704	Sterimol/L: 19.5723

Surface and Volume Properties
Accessible surface: 683.071	Positive charged surface: 421.164	Negative charged surface: 261.907	Volume: 370.125
Hydrophobic surface: 593.52	Hydrophilic surface: 89.551

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs01592728
ENAMINE-ZINC05131483