MMsINC Database Search


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

MMsINC code: MMs00066111

Type: Neutral
Formula: C₁₇H₁₅NO

SMILES:

O=C(Cc1ccccc1)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C17H15NO/c1-18-12-15(14-9-5-6-10-16(14)18)17(19)11-13-7-3-2-4-8-13/h2-10,12H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0321 kcal/mol

Physical Properties
Molecular Weight: 249.313 g/mol	logS: -3.70307	SlogP: 3.96287	Reactive groups: 0

Topological Properties
Globularity: 0.0607034	Sterimol/B1: 2.33454	Sterimol/B2: 3.61642	Sterimol/B3: 3.61858
Sterimol/B4: 7.79284	Sterimol/L: 14.8394

Surface and Volume Properties
Accessible surface: 497.055	Positive charged surface: 296.151	Negative charged surface: 195.064	Volume: 260.875
Hydrophobic surface: 460.922	Hydrophilic surface: 36.133

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.