MMsINC Database Search


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MMsINC code: MMs03241356

Type: Neutral
Formula: C₁₁H₁₅N

SMILES:

N(CCC=C)c1ccc(cc1)C

InChI:

InChI=1/C11H15N/c1-3-4-9-12-11-7-5-10(2)6-8-11/h3,5-8,12H,1,4,9H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0595 kcal/mol

Physical Properties
Molecular Weight: 161.248 g/mol	logS: -2.34686	SlogP: 2.98302	Reactive groups: 0

Topological Properties
Globularity: 0.0279974	Sterimol/B1: 2.6799	Sterimol/B2: 2.77122	Sterimol/B3: 3.09559
Sterimol/B4: 4.64825	Sterimol/L: 14.2701

Surface and Volume Properties
Accessible surface: 412.341	Positive charged surface: 258.106	Negative charged surface: 154.236	Volume: 189.625
Hydrophobic surface: 341.505	Hydrophilic surface: 70.836

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.