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MMsINC code: MMs01670347

Type: Tautomer
Formula: C₂₃H₂₂N₂O₃

SMILES:

O1c2c(ccc(NC(=O)C)c2)C(=CC1=O)CN1CCC(=CC1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.663 kcal/mol

Physical Properties
Molecular Weight: 374.44 g/mol	logS: -5.202	SlogP: 3.7367	Reactive groups: 0

Topological Properties
Globularity: 0.0929614	Sterimol/B1: 2.34841	Sterimol/B2: 4.04245	Sterimol/B3: 4.17921
Sterimol/B4: 8.99455	Sterimol/L: 17.4898

Surface and Volume Properties
Accessible surface: 638.613	Positive charged surface: 396.641	Negative charged surface: 241.972	Volume: 360.125
Hydrophobic surface: 503.294	Hydrophilic surface: 135.319

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs01670346
ENAMINE-ZINC06548036