MMsINC Database Search


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MMsINC code: MMs00796990

Type: Neutral
Formula: C₂₃H₂₂N₂O₂

SMILES:

O=C(NC(C(=O)Nc1ccccc1C)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C23H22N2O2/c1-16-12-14-19(15-13-16)22(26)25-21(18-9-4-3-5-10-18)23(27)24-20-11-7-6-8-17(20)2/h3-15,21H,1-2H3,(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)=108.462 kcal/mol

Physical Properties
Molecular Weight: 358.441 g/mol	logS: -5.92973	SlogP: 4.50874	Reactive groups: 0

Topological Properties
Globularity: 0.0634925	Sterimol/B1: 3.76452	Sterimol/B2: 4.26126	Sterimol/B3: 4.61185
Sterimol/B4: 8.15896	Sterimol/L: 17.8434

Surface and Volume Properties
Accessible surface: 650.174	Positive charged surface: 361.075	Negative charged surface: 289.099	Volume: 363.125
Hydrophobic surface: 594.713	Hydrophilic surface: 55.461

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.