MMsINC Database Search


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MMsINC code: MMs01776503

Type: Neutral
Formula: C₁₂H₁₉N

SMILES:

N(CCCCCC)c1ccccc1

InChI:

InChI=1/C12H19N/c1-2-3-4-8-11-13-12-9-6-5-7-10-12/h5-7,9-10,13H,2-4,8,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.765 kcal/mol

Physical Properties
Molecular Weight: 177.291 g/mol	logS: -3.25598	SlogP: 3.6788	Reactive groups: 0

Topological Properties
Globularity: 0.0192518	Sterimol/B1: 2.37551	Sterimol/B2: 2.37756	Sterimol/B3: 3.70792
Sterimol/B4: 4.10145	Sterimol/L: 16.1598

Surface and Volume Properties
Accessible surface: 445.359	Positive charged surface: 316.819	Negative charged surface: 128.54	Volume: 210.875
Hydrophobic surface: 403.068	Hydrophilic surface: 42.291

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.