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CHEMDIV-ZINC01662294

MMsINC code: MMs00867452

Type: Neutral
Formula: C₁₂H₂₅N

SMILES:

N(CC1CCCCC1)CCCCC

InChI:

InChI=1/C12H25N/c1-2-3-7-10-13-11-12-8-5-4-6-9-12/h12-13H,2-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.71239 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 183.339 g/mol	logS: -3.09127	SlogP: 3.3465	Reactive groups: 0

Topological Properties
Globularity: 0.0380047	Sterimol/B1: 2.82653	Sterimol/B2: 3.13613	Sterimol/B3: 3.81147
Sterimol/B4: 3.96231	Sterimol/L: 16.0912

Surface and Volume Properties
Accessible surface: 464.445	Positive charged surface: 388.683	Negative charged surface: 75.7619	Volume: 225.375
Hydrophobic surface: 430.617	Hydrophilic surface: 33.828

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00867453
CHEMDIV-ZINC01662294