MMsINC Database Search


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MMsINC code: MMs02856931

Type: Neutral
Formula: C₁₁H₂₆N₂O₂+2

SMILES:

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

InChI:

InChI=1/C11H26N2O2/c1-12(2,3)8-7-11(14)15-10-9-13(4,5)6/h7-10H2,1-6H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1507 kcal/mol

Physical Properties
Molecular Weight: 218.341 g/mol	logS: 0.58435	SlogP: 0.3321	Reactive groups: 1

Topological Properties
Globularity: 0.0829961	Sterimol/B1: 2.00462	Sterimol/B2: 3.36284	Sterimol/B3: 4.32064
Sterimol/B4: 4.90364	Sterimol/L: 14.6696

Surface and Volume Properties
Accessible surface: 470.132	Positive charged surface: 446.639	Negative charged surface: 23.4926	Volume: 243.625
Hydrophobic surface: 334.563	Hydrophilic surface: 135.569

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

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Ions/Tautomers related molecules: no related molecules available.