MMsINC Database Search


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MMsINC code: MMs03236537

Type: Neutral
Formula: C₁₃H₁₇N

SMILES:

n1(c2c(cccc2)cc1)CCCCC

InChI:

InChI=1/C13H17N/c1-2-3-6-10-14-11-9-12-7-4-5-8-13(12)14/h4-5,7-9,11H,2-3,6,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.7663 kcal/mol

Physical Properties
Molecular Weight: 187.286 g/mol	logS: -3.12821	SlogP: 4.0979	Reactive groups: 0

Topological Properties
Globularity: 0.0577956	Sterimol/B1: 2.76172	Sterimol/B2: 3.46697	Sterimol/B3: 4.09081
Sterimol/B4: 5.17504	Sterimol/L: 13.7703

Surface and Volume Properties
Accessible surface: 436.487	Positive charged surface: 286.278	Negative charged surface: 145.114	Volume: 214.875
Hydrophobic surface: 398.028	Hydrophilic surface: 38.459

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.