MMsINC Database Search


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MMsINC code: MMs00012297

Type: Neutral
Formula: C₁₂H₁₉N

SMILES:

Nc1ccc(cc1)CCCCCC

InChI:

InChI=1/C12H19N/c1-2-3-4-5-6-11-7-9-12(13)10-8-11/h7-10H,2-6,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7032 kcal/mol

Physical Properties
Molecular Weight: 177.291 g/mol	logS: -4.15578	SlogP: 3.39157	Reactive groups: 0

Topological Properties
Globularity: 0.0636972	Sterimol/B1: 2.10416	Sterimol/B2: 3.6209	Sterimol/B3: 3.62628
Sterimol/B4: 4.30768	Sterimol/L: 15.5704

Surface and Volume Properties
Accessible surface: 443.117	Positive charged surface: 321.861	Negative charged surface: 121.256	Volume: 208
Hydrophobic surface: 360.45	Hydrophilic surface: 82.667

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.