MMsINC Database Search


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MMsINC code: MMs00849775

Type: Neutral
Formula: C₁₂H₁₄N₂

SMILES:

n1(cccc1)-c1ccc(N(C)C)cc1

InChI:

InChI=1/C12H14N2/c1-13(2)11-5-7-12(8-6-11)14-9-3-4-10-14/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6543 kcal/mol

Physical Properties
Molecular Weight: 186.258 g/mol	logS: -1.47338	SlogP: 2.5433	Reactive groups: 0

Topological Properties
Globularity: 0.0107308	Sterimol/B1: 2.35428	Sterimol/B2: 2.37817	Sterimol/B3: 2.51334
Sterimol/B4: 4.89177	Sterimol/L: 13.2985

Surface and Volume Properties
Accessible surface: 408.646	Positive charged surface: 259.098	Negative charged surface: 149.548	Volume: 202.875
Hydrophobic surface: 369.327	Hydrophilic surface: 39.319

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