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MMsINC code: MMs02565068

Type: Tautomer
Formula: C₂₅H₂₄N₂O

SMILES:

O1c2c(cc(cc2)CC)/C(=N/c2ccc(N(C)C)cc2)/C=C1c1ccccc1

InChI:

InChI=1/C25H24N2O/c1-4-18-10-15-24-22(16-18)23(17-25(28-24)19-8-6-5-7-9-19)26-20-11-13-21(14-12-20)27(2)3/h5-17H,4H2,1-3H3/b26-23-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.024 kcal/mol

Physical Properties
Molecular Weight: 368.48 g/mol	logS: -7.38367	SlogP: 5.86927	Reactive groups: 0

Topological Properties
Globularity: 0.0554294	Sterimol/B1: 3.11728	Sterimol/B2: 3.30227	Sterimol/B3: 4.41145
Sterimol/B4: 6.87097	Sterimol/L: 18.5665

Surface and Volume Properties
Accessible surface: 614.824	Positive charged surface: 402.65	Negative charged surface: 212.174	Volume: 380.75
Hydrophobic surface: 582.485	Hydrophilic surface: 32.339

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02565067
OTAVA-ZINC01892388