MMsINC Database Search


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MMsINC code: MMs00066113

Type: Neutral
Formula: C₁₄H₁₆N₂

SMILES:

n1cc(ccc1C)CCNc1ccccc1

InChI:

InChI=1/C14H16N2/c1-12-7-8-13(11-16-12)9-10-15-14-5-3-2-4-6-14/h2-8,11,15H,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.094 kcal/mol

Physical Properties
Molecular Weight: 212.296 g/mol	logS: -2.06596	SlogP: 3.04459	Reactive groups: 0

Topological Properties
Globularity: 0.050619	Sterimol/B1: 3.40272	Sterimol/B2: 3.42318	Sterimol/B3: 3.81549
Sterimol/B4: 4.62724	Sterimol/L: 15.8232

Surface and Volume Properties
Accessible surface: 474.292	Positive charged surface: 305.372	Negative charged surface: 168.919	Volume: 231.125
Hydrophobic surface: 442.845	Hydrophilic surface: 31.447

Pharmacophoric Properties
Hydrogen bond donors: 1	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.