MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03924318

Type: Neutral
Formula: C₁₈H₁₅NO

SMILES:

Oc1ccc2c(cccc2)c1\C=N/c1ccc(cc1)C

InChI:

InChI=1/C18H15NO/c1-13-6-9-15(10-7-13)19-12-17-16-5-3-2-4-14(16)8-11-18(17)20/h2-12,20H,1H3/b19-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.751 kcal/mol

Physical Properties
Molecular Weight: 261.324 g/mol	logS: -5.29947	SlogP: 4.60442	Reactive groups: 0

Topological Properties
Globularity: 0.38783	Sterimol/B1: 2.42251	Sterimol/B2: 3.90658	Sterimol/B3: 5.60403
Sterimol/B4: 5.68051	Sterimol/L: 11.5159

Surface and Volume Properties
Accessible surface: 463.726	Positive charged surface: 286.89	Negative charged surface: 170.526	Volume: 265
Hydrophobic surface: 392.781	Hydrophilic surface: 70.945

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.