MMsINC Database Search


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

MMsINC code: MMs03051123

Type: Neutral
Formula: C₁₁H₁₅N

SMILES:

N1CC(CC1c1ccccc1)C

InChI:

InChI=1/C11H15N/c1-9-7-11(12-8-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3/t9-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0603 kcal/mol

Physical Properties
Molecular Weight: 161.248 g/mol	logS: -1.87953	SlogP: 2.4526	Reactive groups: 0

Topological Properties
Globularity: 0.142885	Sterimol/B1: 2.5537	Sterimol/B2: 3.58622	Sterimol/B3: 4.04291
Sterimol/B4: 4.71883	Sterimol/L: 12.1109

Surface and Volume Properties
Accessible surface: 383.377	Positive charged surface: 271.164	Negative charged surface: 112.213	Volume: 182
Hydrophobic surface: 336.667	Hydrophilic surface: 46.71

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03051124
PUBCHEM-ZINC03705297