MMsINC Database Search


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MMsINC code: MMs03190076

Type: Neutral
Formula: C₁₈H₃₈N₂O₄+2

SMILES:

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

InChI:

InChI=1/C18H38N2O4/c1-19(2,3)13-15-23-17(21)11-9-7-8-10-12-18(22)24-16-14-20(4,5)6/h7-16H2,1-6H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8246 kcal/mol

Physical Properties
Molecular Weight: 346.512 g/mol	logS: -1.13972	SlogP: 1.8258	Reactive groups: 1

Topological Properties
Globularity: 0.0293384	Sterimol/B1: 2.40879	Sterimol/B2: 3.04052	Sterimol/B3: 4.23727
Sterimol/B4: 4.87627	Sterimol/L: 23.4955

Surface and Volume Properties
Accessible surface: 703.969	Positive charged surface: 640.258	Negative charged surface: 63.7111	Volume: 375
Hydrophobic surface: 530.695	Hydrophilic surface: 173.274

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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Ions/Tautomers related molecules: no related molecules available.