MMsINC Database Search


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MMsINC code: MMs00790422

Type: Neutral
Formula: C₂₃H₂₂N₂O₂

SMILES:

O=C(NCc1ccccc1)c1ccccc1NC(=O)Cc1ccc(cc1)C

InChI:

InChI=1/C23H22N2O2/c1-17-11-13-18(14-12-17)15-22(26)25-21-10-6-5-9-20(21)23(27)24-16-19-7-3-2-4-8-19/h2-14H,15-16H2,1H3,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5799 kcal/mol

Physical Properties
Molecular Weight: 358.441 g/mol	logS: -5.80429	SlogP: 4.37259	Reactive groups: 0

Topological Properties
Globularity: 0.0437456	Sterimol/B1: 2.96422	Sterimol/B2: 3.06717	Sterimol/B3: 4.50326
Sterimol/B4: 6.76755	Sterimol/L: 21.1057

Surface and Volume Properties
Accessible surface: 673.767	Positive charged surface: 400.664	Negative charged surface: 273.102	Volume: 362.125
Hydrophobic surface: 609.622	Hydrophilic surface: 64.145

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.