MMsINC Database Search


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MMsINC code: MMs00021967

Type: Neutral
Formula: C₁₀H₁₂N₂

SMILES:

N(CCC#N)(C)c1ccccc1

InChI:

InChI=1/C10H12N2/c1-12(9-5-8-11)10-6-3-2-4-7-10/h2-4,6-7H,5,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2626 kcal/mol

Physical Properties
Molecular Weight: 160.22 g/mol	logS: -1.57158	SlogP: 2.03648	Reactive groups: 0

Topological Properties
Globularity: 0.0743144	Sterimol/B1: 1.97329	Sterimol/B2: 2.52746	Sterimol/B3: 2.91255
Sterimol/B4: 6.49101	Sterimol/L: 12.0377

Surface and Volume Properties
Accessible surface: 375.656	Positive charged surface: 243.502	Negative charged surface: 132.154	Volume: 175.625
Hydrophobic surface: 288.762	Hydrophilic surface: 86.894

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.