MMsINC Database Search


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MMsINC code: MMs00584524

Type: Tautomer
Formula: C₁₄H₁₆N₂

SMILES:

n1cc(ccc1)CN(Cc1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9436 kcal/mol

Physical Properties
Molecular Weight: 212.296 g/mol	logS: -1.76609	SlogP: 3.2464	Reactive groups: 0

Topological Properties
Globularity: 0.117542	Sterimol/B1: 2.44377	Sterimol/B2: 2.83295	Sterimol/B3: 4.11964
Sterimol/B4: 5.50769	Sterimol/L: 13.9259

Surface and Volume Properties
Accessible surface: 448.895	Positive charged surface: 310.598	Negative charged surface: 138.297	Volume: 230.125
Hydrophobic surface: 420.144	Hydrophilic surface: 28.751

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

search links for this molecule:

Parent related molecule:

MMs00584523
CHEMBRIDGE-ZINC00042821