MMsINC Database Search


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MMsINC code: MMs03336606

Type: Neutral
Formula: C₁₃H₁₇N

SMILES:

N1(CCC(=CC1)c1ccccc1)CC

InChI:

InChI=1/C13H17N/c1-2-14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-8H,2,9-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8137 kcal/mol

Physical Properties
Molecular Weight: 187.286 g/mol	logS: -2.12971	SlogP: 2.7956	Reactive groups: 0

Topological Properties
Globularity: 0.101346	Sterimol/B1: 2.26568	Sterimol/B2: 3.09826	Sterimol/B3: 3.74909
Sterimol/B4: 4.52883	Sterimol/L: 14.2519

Surface and Volume Properties
Accessible surface: 421.622	Positive charged surface: 304.905	Negative charged surface: 116.717	Volume: 211.625
Hydrophobic surface: 381.771	Hydrophilic surface: 39.851

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

MMs03336607
PUBCHEM-ZINC05650375