MMsINC Database Search


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MMsINC code: MMs00996813

Type: Neutral
Formula: C₁₂H₁₆N₂

SMILES:

n1c2cc(C)c(cc2n(CC)c1C)C

InChI:

InChI=1/C12H16N2/c1-5-14-10(4)13-11-6-8(2)9(3)7-12(11)14/h6-7H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.792 kcal/mol

Physical Properties
Molecular Weight: 188.274 g/mol	logS: -2.96593	SlogP: 3.24786	Reactive groups: 0

Topological Properties
Globularity: 0.0538402	Sterimol/B1: 2.07027	Sterimol/B2: 2.35601	Sterimol/B3: 3.51523
Sterimol/B4: 5.96032	Sterimol/L: 11.5799

Surface and Volume Properties
Accessible surface: 410.182	Positive charged surface: 270.179	Negative charged surface: 140.002	Volume: 206.125
Hydrophobic surface: 361.978	Hydrophilic surface: 48.204

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.