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MMsINC code: MMs03715116

Type: Ionized
Formula: C₁₁H₂₈N₂O₂+2

SMILES:

OCC([NH2+]CCC[NH2+]C(CC)CO)CC

InChI:

InChI=1/C11H26N2O2/c1-3-10(8-14)12-6-5-7-13-11(4-2)9-15/h10-15H,3-9H2,1-2H3/p+2/t10-,11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.487 kcal/mol

Physical Properties
Molecular Weight: 220.357 g/mol	logS: 0.06971	SlogP: -1.9549	Reactive groups: 0

Topological Properties
Globularity: 0.0826629	Sterimol/B1: 2.47371	Sterimol/B2: 2.90622	Sterimol/B3: 5.28603
Sterimol/B4: 5.67811	Sterimol/L: 15.1219

Surface and Volume Properties
Accessible surface: 517.236	Positive charged surface: 442.11	Negative charged surface: 75.1258	Volume: 251.375
Hydrophobic surface: 359.009	Hydrophilic surface: 158.227

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

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:

MMs03715115
PUBCHEM-ZINC06411932