MMsINC Database Search


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MMsINC code: MMs03279027

Type: Neutral
Formula: C₁₄H₁₅N

SMILES:

n1(ccc(-c2ccccc2)c1CC)C=C

InChI:

InChI=1/C14H15N/c1-3-14-13(10-11-15(14)4-2)12-8-6-5-7-9-12/h4-11H,2-3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3426 kcal/mol

Physical Properties
Molecular Weight: 197.281 g/mol	logS: -2.92663	SlogP: 3.81797	Reactive groups: 0

Topological Properties
Globularity: 0.106211	Sterimol/B1: 2.01764	Sterimol/B2: 2.56356	Sterimol/B3: 4.5247
Sterimol/B4: 6.68951	Sterimol/L: 13.727

Surface and Volume Properties
Accessible surface: 431.575	Positive charged surface: 239.726	Negative charged surface: 191.848	Volume: 219.375
Hydrophobic surface: 347.124	Hydrophilic surface: 84.451

Pharmacophoric Properties
Hydrogen bond donors: 0	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.