MMsINC Database Search


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MMsINC code: MMs02838504

Type: Neutral
Formula: C₁₂H₁₃N

SMILES:

n1c2c(ccc1CCC)cccc2

InChI:

InChI=1/C12H13N/c1-2-5-11-9-8-10-6-3-4-7-12(10)13-11/h3-4,6-9H,2,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.267 kcal/mol

Physical Properties
Molecular Weight: 171.243 g/mol	logS: -3.0038	SlogP: 3.18727	Reactive groups: 0

Topological Properties
Globularity: 0.0339102	Sterimol/B1: 2.70698	Sterimol/B2: 3.29662	Sterimol/B3: 3.47814
Sterimol/B4: 5.0037	Sterimol/L: 12.9135

Surface and Volume Properties
Accessible surface: 400.192	Positive charged surface: 248.514	Negative charged surface: 145.717	Volume: 188.875
Hydrophobic surface: 364.671	Hydrophilic surface: 35.521

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.