MMsINC Database Search


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MMsINC code: MMs01242954

Type: Neutral
Formula: C₁₁H₁₄N₂

SMILES:

N(CCC#N)c1cc(cc(c1)C)C

InChI:

InChI=1/C11H14N2/c1-9-6-10(2)8-11(7-9)13-5-3-4-12/h6-8,13H,3,5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6626 kcal/mol

Physical Properties
Molecular Weight: 174.247 g/mol	logS: -2.38847	SlogP: 2.62902	Reactive groups: 0

Topological Properties
Globularity: 0.0284563	Sterimol/B1: 2.01199	Sterimol/B2: 2.51222	Sterimol/B3: 2.51437
Sterimol/B4: 7.12545	Sterimol/L: 13.5094

Surface and Volume Properties
Accessible surface: 421.078	Positive charged surface: 273.628	Negative charged surface: 147.45	Volume: 195.5
Hydrophobic surface: 319.879	Hydrophilic surface: 101.199

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.