MMsINC Database Search


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MMsINC code: MMs00727162

Type: Neutral
Formula: C₂₃H₂₂N₂O₂

SMILES:

O=C(NC(Cc1ccccc1)C(=O)Nc1ccccc1C)c1ccccc1

InChI:

InChI=1/C23H22N2O2/c1-17-10-8-9-15-20(17)24-23(27)21(16-18-11-4-2-5-12-18)25-22(26)19-13-6-3-7-14-19/h2-15,21H,16H2,1H3,(H,24,27)(H,25,26)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.437 kcal/mol

Physical Properties
Molecular Weight: 358.441 g/mol	logS: -5.51728	SlogP: 3.97479	Reactive groups: 0

Topological Properties
Globularity: 0.0595617	Sterimol/B1: 2.23284	Sterimol/B2: 4.75014	Sterimol/B3: 5.02497
Sterimol/B4: 7.35665	Sterimol/L: 16.6463

Surface and Volume Properties
Accessible surface: 626.487	Positive charged surface: 361.463	Negative charged surface: 265.023	Volume: 361
Hydrophobic surface: 585.167	Hydrophilic surface: 41.32

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.