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MMsINC code: MMs00276179

Type: Tautomer
Formula: C₂₂H₂₄N₂O₂

SMILES:

O=C(N\C(=C/C=C\c1ccccc1)\C(=O)NC(C)C)c1ccc(cc1)C

InChI:

InChI=1/C22H24N2O2/c1-16(2)23-22(26)20(11-7-10-18-8-5-4-6-9-18)24-21(25)19-14-12-17(3)13-15-19/h4-16H,1-3H3,(H,23,26)(H,24,25)/b10-7-,20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.642 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -5.99046	SlogP: 3.84672	Reactive groups: 0

Topological Properties
Globularity: 0.0576647	Sterimol/B1: 3.53749	Sterimol/B2: 3.86407	Sterimol/B3: 5.11243
Sterimol/B4: 9.18583	Sterimol/L: 16.2672

Surface and Volume Properties
Accessible surface: 656.181	Positive charged surface: 381.807	Negative charged surface: 274.374	Volume: 360.5
Hydrophobic surface: 558.207	Hydrophilic surface: 97.974

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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Parent related molecule:

MMs00276178
ASINEX-ZINC02677829