MMsINC Database Search


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MMsINC code: MMs00018772

Type: Neutral
Formula: C₁₂H₁₃N

SMILES:

n1(cc(cc1C)C)-c1ccccc1

InChI:

InChI=1/C12H13N/c1-10-8-11(2)13(9-10)12-6-4-3-5-7-12/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8055 kcal/mol

Physical Properties
Molecular Weight: 171.243 g/mol	logS: -2.01983	SlogP: 3.09414	Reactive groups: 0

Topological Properties
Globularity: 0.0769205	Sterimol/B1: 2.58217	Sterimol/B2: 2.64435	Sterimol/B3: 3.47939
Sterimol/B4: 5.88318	Sterimol/L: 12.4018

Surface and Volume Properties
Accessible surface: 394.141	Positive charged surface: 230.132	Negative charged surface: 164.01	Volume: 192
Hydrophobic surface: 376.053	Hydrophilic surface: 18.088

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.