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MMsINC code: MMs01766150

Type: Tautomer
Formula: C₁₃H₁₇N

SMILES:

N1(CC(CC1)c1ccccc1)CC=C

InChI:

InChI=1/C13H17N/c1-2-9-14-10-8-13(11-14)12-6-4-3-5-7-12/h2-7,13H,1,8-11H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6807 kcal/mol

Physical Properties
Molecular Weight: 187.286 g/mol	logS: -2.0392	SlogP: 2.6619	Reactive groups: 0

Topological Properties
Globularity: 0.112023	Sterimol/B1: 2.89727	Sterimol/B2: 3.72914	Sterimol/B3: 4.02423
Sterimol/B4: 4.04896	Sterimol/L: 14.3196

Surface and Volume Properties
Accessible surface: 430.673	Positive charged surface: 283.077	Negative charged surface: 147.596	Volume: 212.625
Hydrophobic surface: 367.104	Hydrophilic surface: 63.569

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Parent related molecule:

MMs01766149
IBS-ZINC01294270