MMsINC Database Search


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MMsINC code: MMs02814419

Type: Neutral
Formula: C₁₄H₁₆N₂

SMILES:

n1c(cccc1C)CCc1nc(ccc1)C

InChI:

InChI=1/C14H16N2/c1-11-5-3-7-13(15-11)9-10-14-8-4-6-12(2)16-14/h3-8H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2476 kcal/mol

Physical Properties
Molecular Weight: 212.296 g/mol	logS: -1.66562	SlogP: 2.87858	Reactive groups: 0

Topological Properties
Globularity: 0.0971194	Sterimol/B1: 2.27696	Sterimol/B2: 2.33732	Sterimol/B3: 4.40903
Sterimol/B4: 5.31155	Sterimol/L: 14.162

Surface and Volume Properties
Accessible surface: 478.314	Positive charged surface: 305.003	Negative charged surface: 173.311	Volume: 228.25
Hydrophobic surface: 469.789	Hydrophilic surface: 8.525

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.