MMsINC Database Search


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MMsINC code: MMs01877010

Type: Neutral
Formula: C₁₆H₁₆N₂

SMILES:

n1c2c(cccc2)c(NC(C)C)c2c1cccc2

InChI:

InChI=1/C16H16N2/c1-11(2)17-16-12-7-3-5-9-14(12)18-15-10-6-4-8-13(15)16/h3-11H,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.266 kcal/mol

Physical Properties
Molecular Weight: 236.318 g/mol	logS: -4.27098	SlogP: 4.2083	Reactive groups: 0

Topological Properties
Globularity: 0.0847315	Sterimol/B1: 2.35816	Sterimol/B2: 2.39925	Sterimol/B3: 3.97676
Sterimol/B4: 8.38662	Sterimol/L: 11.95

Surface and Volume Properties
Accessible surface: 456.432	Positive charged surface: 262.996	Negative charged surface: 186.204	Volume: 246
Hydrophobic surface: 380.655	Hydrophilic surface: 75.777

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.