MMsINC Database Search


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MMsINC code: MMs01561310

Type: Tautomer
Formula: C₂₅H₂₂N₂O₂

SMILES:

O=C/1N(C(=O)c2c(cccc2)\C\1=C\Nc1cc(C)c(cc1)C)c1cc(ccc1)C

InChI:

InChI=1/C25H22N2O2/c1-16-7-6-8-20(13-16)27-24(28)22-10-5-4-9-21(22)23(25(27)29)15-26-19-12-11-17(2)18(3)14-19/h4-15,26H,1-3H3/b23-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.468 kcal/mol

Physical Properties
Molecular Weight: 382.463 g/mol	logS: -7.05331	SlogP: 5.25186	Reactive groups: 0

Topological Properties
Globularity: 0.0570406	Sterimol/B1: 2.275	Sterimol/B2: 2.81548	Sterimol/B3: 6.11041
Sterimol/B4: 9.17484	Sterimol/L: 18.0834

Surface and Volume Properties
Accessible surface: 663.979	Positive charged surface: 367.032	Negative charged surface: 296.947	Volume: 379.625
Hydrophobic surface: 600.993	Hydrophilic surface: 62.986

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:

MMs01561309
ENAMINE-ZINC04871789