MMsINC Database Search


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MMsINC code: MMs00453923

Type: Neutral
Formula: C₁₁H₁₄N₂

SMILES:

N(C(CC)(C#N)C)c1ccccc1

InChI:

InChI=1/C11H14N2/c1-3-11(2,9-12)13-10-7-5-4-6-8-10/h4-8,13H,3H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5171 kcal/mol

Physical Properties
Molecular Weight: 174.247 g/mol	logS: -2.4149	SlogP: 2.79078	Reactive groups: 0

Topological Properties
Globularity: 0.121254	Sterimol/B1: 2.55675	Sterimol/B2: 2.67334	Sterimol/B3: 5.10361
Sterimol/B4: 5.23626	Sterimol/L: 11.1134

Surface and Volume Properties
Accessible surface: 386.927	Positive charged surface: 222.825	Negative charged surface: 164.101	Volume: 189.5
Hydrophobic surface: 281.367	Hydrophilic surface: 105.56

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.