MMsINC Database Search


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

MMsINC code: MMs00295134

Type: Neutral
Formula: C₁₅H₁₃NO

SMILES:

O=C1N(Cc2c1cccc2)c1ccc(cc1)C

InChI:

InChI=1/C15H13NO/c1-11-6-8-13(9-7-11)16-10-12-4-2-3-5-14(12)15(16)17/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0014 kcal/mol

Physical Properties
Molecular Weight: 223.275 g/mol	logS: -3.8452	SlogP: 3.42182	Reactive groups: 0

Topological Properties
Globularity: 0.00810275	Sterimol/B1: 2.37942	Sterimol/B2: 2.51228	Sterimol/B3: 3.912
Sterimol/B4: 3.99069	Sterimol/L: 14.7473

Surface and Volume Properties
Accessible surface: 447.673	Positive charged surface: 253.289	Negative charged surface: 194.384	Volume: 226.625
Hydrophobic surface: 409.244	Hydrophilic surface: 38.429

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.