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MMsINC code: MMs00720276

Type: Ionized
Formula: C₁₃H₂₄N₂O₂+2

SMILES:

O(CCOCC[NH2+]CCC[NH3+])c1ccccc1

InChI:

InChI=1/C13H22N2O2/c14-7-4-8-15-9-10-16-11-12-17-13-5-2-1-3-6-13/h1-3,5-6,15H,4,7-12,14H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.858 kcal/mol

Physical Properties
Molecular Weight: 240.347 g/mol	logS: -1.18919	SlogP: -0.7226	Reactive groups: 0

Topological Properties
Globularity: 0.099101	Sterimol/B1: 2.72169	Sterimol/B2: 3.59872	Sterimol/B3: 3.66139
Sterimol/B4: 7.89248	Sterimol/L: 13.9904

Surface and Volume Properties
Accessible surface: 553.119	Positive charged surface: 461.469	Negative charged surface: 91.6501	Volume: 263.125
Hydrophobic surface: 441.189	Hydrophilic surface: 111.93

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00720275
CHEMBRIDGE-ZINC02823909