MMsINC Database Search


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MMsINC code: MMs00523564

Type: Neutral
Formula: C₁₃H₁₃N

SMILES:

n1c(ccc(C)c1C)-c1ccccc1

InChI:

InChI=1/C13H13N/c1-10-8-9-13(14-11(10)2)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)=58.491 kcal/mol

Physical Properties
Molecular Weight: 183.254 g/mol	logS: -2.99578	SlogP: 3.36544	Reactive groups: 0

Topological Properties
Globularity: 0.0121	Sterimol/B1: 2.10431	Sterimol/B2: 2.51226	Sterimol/B3: 3.47797
Sterimol/B4: 4.90197	Sterimol/L: 12.9498

Surface and Volume Properties
Accessible surface: 410.867	Positive charged surface: 230.036	Negative charged surface: 175.238	Volume: 201.75
Hydrophobic surface: 399.001	Hydrophilic surface: 11.866

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