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MMsINC code: MMs02312411

Type: Ionized
Formula: C₁₁H₂₆N₂O₂+2

SMILES:

O(C(=O)CCCCC[NH3+])CC[N+](C)(C)C

InChI:

InChI=1/C11H25N2O2/c1-13(2,3)9-10-15-11(14)7-5-4-6-8-12/h4-10,12H2,1-3H3/q+1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8679 kcal/mol

Physical Properties
Molecular Weight: 218.341 g/mol	logS: 0.07958	SlogP: 0.0381	Reactive groups: 1

Topological Properties
Globularity: 0.041376	Sterimol/B1: 2.07153	Sterimol/B2: 3.51288	Sterimol/B3: 4.04515
Sterimol/B4: 4.64277	Sterimol/L: 17.1045

Surface and Volume Properties
Accessible surface: 512.076	Positive charged surface: 472.359	Negative charged surface: 39.7166	Volume: 250.375
Hydrophobic surface: 339.942	Hydrophilic surface: 172.134

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

search links for this molecule:

Parent related molecule:

MMs02312410
NCID-ZINC01677412