MMsINC Database Search


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MMsINC code: MMs00054693

Type: Neutral
Formula: C₁₃H₁₇N

SMILES:

[nH]1c2c(cc1CCCCC)cccc2

InChI:

InChI=1/C13H17N/c1-2-3-4-8-12-10-11-7-5-6-9-13(11)14-12/h5-7,9-10,14H,2-4,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.3769 kcal/mol

Physical Properties
Molecular Weight: 187.286 g/mol	logS: -3.7356	SlogP: 3.90057	Reactive groups: 0

Topological Properties
Globularity: 0.050542	Sterimol/B1: 2.61777	Sterimol/B2: 3.7932	Sterimol/B3: 3.9541
Sterimol/B4: 3.95708	Sterimol/L: 15.0444

Surface and Volume Properties
Accessible surface: 444.114	Positive charged surface: 302.001	Negative charged surface: 136.855	Volume: 212.625
Hydrophobic surface: 396.625	Hydrophilic surface: 47.489

Pharmacophoric Properties
Hydrogen bond donors: 1	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.