MMsINC Database Search


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MMsINC code: MMs02859159

Type: Neutral
Formula: C₁₃H₁₃N

SMILES:

Nc1cc(C)c(cc1)-c1ccccc1

InChI:

InChI=1/C13H13N/c1-10-9-12(14)7-8-13(10)11-5-3-2-4-6-11/h2-9H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3426 kcal/mol

Physical Properties
Molecular Weight: 183.254 g/mol	logS: -4.00606	SlogP: 3.24422	Reactive groups: 0

Topological Properties
Globularity: 0.0702062	Sterimol/B1: 2.12218	Sterimol/B2: 2.23374	Sterimol/B3: 3.5314
Sterimol/B4: 5.98856	Sterimol/L: 12.9281

Surface and Volume Properties
Accessible surface: 399.33	Positive charged surface: 240.261	Negative charged surface: 156.196	Volume: 199.875
Hydrophobic surface: 337.163	Hydrophilic surface: 62.167

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.