MMsINC Database Search


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MMsINC code: MMs02243460

Type: Neutral
Formula: C₁₁H₁₇N

SMILES:

n1c(cccc1C)CCCCC

InChI:

InChI=1/C11H17N/c1-3-4-5-8-11-9-6-7-10(2)12-11/h6-7,9H,3-5,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.4383 kcal/mol

Physical Properties
Molecular Weight: 163.264 g/mol	logS: -2.50095	SlogP: 3.12269	Reactive groups: 0

Topological Properties
Globularity: 0.0490708	Sterimol/B1: 2.93789	Sterimol/B2: 3.4067	Sterimol/B3: 3.90097
Sterimol/B4: 4.70575	Sterimol/L: 13.3927

Surface and Volume Properties
Accessible surface: 421.493	Positive charged surface: 299.748	Negative charged surface: 121.745	Volume: 192.625
Hydrophobic surface: 394.239	Hydrophilic surface: 27.254

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

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Ions/Tautomers related molecules: no related molecules available.