MMsINC Database Search


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MMsINC code: MMs03397538

Type: Neutral
Formula: C₁₁H₁₄N₂

SMILES:

[nH]1c2cc(ccc2nc1C(C)C)C

InChI:

InChI=1/C11H14N2/c1-7(2)11-12-9-5-4-8(3)6-10(9)13-11/h4-7H,1-3H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2458 kcal/mol

Physical Properties
Molecular Weight: 174.247 g/mol	logS: -2.67433	SlogP: 2.99472	Reactive groups: 0

Topological Properties
Globularity: 0.0656167	Sterimol/B1: 2.59577	Sterimol/B2: 3.03037	Sterimol/B3: 3.5958
Sterimol/B4: 5.23568	Sterimol/L: 12.6613

Surface and Volume Properties
Accessible surface: 404.633	Positive charged surface: 258.747	Negative charged surface: 145.886	Volume: 187.875
Hydrophobic surface: 326.093	Hydrophilic surface: 78.54

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.