MMsINC Database Search


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

MMsINC code: MMs02214847

Type: Neutral
Formula: C₁₆H₁₅NO

SMILES:

O=C(Nc1cc2c(-c3c(cccc3)C2C)cc1)C

InChI:

InChI=1/C16H15NO/c1-10-13-5-3-4-6-14(13)15-8-7-12(9-16(10)15)17-11(2)18/h3-10H,1-2H3,(H,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2575 kcal/mol

Physical Properties
Molecular Weight: 237.302 g/mol	logS: -5.00681	SlogP: 3.7772	Reactive groups: 0

Topological Properties
Globularity: 0.0329752	Sterimol/B1: 2.23089	Sterimol/B2: 2.42745	Sterimol/B3: 3.87792
Sterimol/B4: 6.89249	Sterimol/L: 14.8713

Surface and Volume Properties
Accessible surface: 466.672	Positive charged surface: 272.984	Negative charged surface: 185.328	Volume: 242.375
Hydrophobic surface: 394.217	Hydrophilic surface: 72.455

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.