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MMsINC code: MMs01631174

Type: Tautomer
Formula: C₂₅H₂₂N₂O₂

SMILES:

O=C/1N(c2ccc(cc2C)C)C(=O)c2c(cccc2)\C\1=C\Nc1ccccc1C

InChI:

InChI=1/C25H22N2O2/c1-16-12-13-23(18(3)14-16)27-24(28)20-10-6-5-9-19(20)21(25(27)29)15-26-22-11-7-4-8-17(22)2/h4-15,26H,1-3H3/b21-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.005 kcal/mol

Physical Properties
Molecular Weight: 382.463 g/mol	logS: -6.42641	SlogP: 5.25186	Reactive groups: 0

Topological Properties
Globularity: 0.0693776	Sterimol/B1: 3.42804	Sterimol/B2: 4.00932	Sterimol/B3: 5.12617
Sterimol/B4: 8.54512	Sterimol/L: 17.9599

Surface and Volume Properties
Accessible surface: 651.129	Positive charged surface: 347.26	Negative charged surface: 303.868	Volume: 378
Hydrophobic surface: 600.572	Hydrophilic surface: 50.557

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

search links for this molecule:

Parent related molecule:

MMs01631173
ENAMINE-ZINC05658049