MMsINC Database Search


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MMsINC code: MMs02291151

Type: Neutral
Formula: C₁₃H₁₈N₂

SMILES:

n1c2c(n(c1)CCCCCC)cccc2

InChI:

InChI=1/C13H18N2/c1-2-3-4-7-10-15-11-14-12-8-5-6-9-13(12)15/h5-6,8-9,11H,2-4,7,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.337 kcal/mol

Physical Properties
Molecular Weight: 202.301 g/mol	logS: -3.77323	SlogP: 3.883	Reactive groups: 0

Topological Properties
Globularity: 0.0576713	Sterimol/B1: 2.34629	Sterimol/B2: 3.66472	Sterimol/B3: 4.015
Sterimol/B4: 5.50566	Sterimol/L: 15.0806

Surface and Volume Properties
Accessible surface: 457.09	Positive charged surface: 326.103	Negative charged surface: 130.987	Volume: 227.625
Hydrophobic surface: 406.501	Hydrophilic surface: 50.589

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.