MMsINC Database Search


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MMsINC code: MMs00622641

Type: Neutral
Formula: C₁₆H₁₆N₂

SMILES:

n1c2c(n(Cc3cc(ccc3)C)c1C)cccc2

InChI:

InChI=1/C16H16N2/c1-12-6-5-7-14(10-12)11-18-13(2)17-15-8-3-4-9-16(15)18/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7865 kcal/mol

Physical Properties
Molecular Weight: 236.318 g/mol	logS: -3.9327	SlogP: 3.96784	Reactive groups: 0

Topological Properties
Globularity: 0.118976	Sterimol/B1: 2.49207	Sterimol/B2: 4.669	Sterimol/B3: 4.83651
Sterimol/B4: 5.35667	Sterimol/L: 13.5808

Surface and Volume Properties
Accessible surface: 467.291	Positive charged surface: 272.812	Negative charged surface: 194.479	Volume: 250.875
Hydrophobic surface: 432.406	Hydrophilic surface: 34.885

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.