MMsINC Database Search


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MMsINC code: MMs00518758

Type: Neutral
Formula: C₁₂H₁₃N

SMILES:

n1(cccc1)C(C)c1ccccc1

InChI:

InChI=1/C12H13N/c1-11(13-9-5-6-10-13)12-7-3-2-4-8-12/h2-11H,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1996 kcal/mol

Physical Properties
Molecular Weight: 171.243 g/mol	logS: -1.81722	SlogP: 3.1929	Reactive groups: 0

Topological Properties
Globularity: 0.261949	Sterimol/B1: 2.05715	Sterimol/B2: 2.13636	Sterimol/B3: 5.09202
Sterimol/B4: 5.36504	Sterimol/L: 11.3649

Surface and Volume Properties
Accessible surface: 386.11	Positive charged surface: 216.058	Negative charged surface: 170.052	Volume: 190
Hydrophobic surface: 337.756	Hydrophilic surface: 48.354

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.