MMsINC Database Search


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MMsINC code: MMs03211217

Type: Neutral
Formula: C₁₂H₁₃N

SMILES:

n1cc(cc2c1cccc2)CCC

InChI:

InChI=1/C12H13N/c1-2-5-10-8-11-6-3-4-7-12(11)13-9-10/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)=37.6553 kcal/mol

Physical Properties
Molecular Weight: 171.243 g/mol	logS: -3.16433	SlogP: 3.18727	Reactive groups: 0

Topological Properties
Globularity: 0.0422517	Sterimol/B1: 2.43851	Sterimol/B2: 3.17551	Sterimol/B3: 3.61437
Sterimol/B4: 4.301	Sterimol/L: 13.0891

Surface and Volume Properties
Accessible surface: 393.426	Positive charged surface: 252.025	Negative charged surface: 136.222	Volume: 187.125
Hydrophobic surface: 350.874	Hydrophilic surface: 42.552

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.