MMsINC Database Search


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MMsINC code: MMs02659953

Type: Neutral
Formula: C₁₂H₁₄N₂

SMILES:

n1c2c(cccc2C)c(cc1NC)C

InChI:

InChI=1/C12H14N2/c1-8-5-4-6-10-9(2)7-11(13-3)14-12(8)10/h4-7H,1-3H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8493 kcal/mol

Physical Properties
Molecular Weight: 186.258 g/mol	logS: -2.71553	SlogP: 2.89334	Reactive groups: 0

Topological Properties
Globularity: 0.0253228	Sterimol/B1: 1.969	Sterimol/B2: 2.51229	Sterimol/B3: 2.51262
Sterimol/B4: 7.47388	Sterimol/L: 11.8118

Surface and Volume Properties
Accessible surface: 405.766	Positive charged surface: 282.231	Negative charged surface: 118.225	Volume: 200
Hydrophobic surface: 356.515	Hydrophilic surface: 49.251

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.