MMsINC Database Search


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MMsINC code: MMs03248270

Type: Neutral
Formula: C₁₇H₃₆N₂O₄+2

SMILES:

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

InChI:

InChI=1/C17H36N2O4/c1-18(2,3)12-14-22-16(20)10-8-7-9-11-17(21)23-15-13-19(4,5)6/h7-15H2,1-6H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8726 kcal/mol

Physical Properties
Molecular Weight: 332.485 g/mol	logS: -0.6245	SlogP: 1.4357	Reactive groups: 1

Topological Properties
Globularity: 0.0256944	Sterimol/B1: 2.41018	Sterimol/B2: 3.17074	Sterimol/B3: 4.10016
Sterimol/B4: 4.93151	Sterimol/L: 22.3505

Surface and Volume Properties
Accessible surface: 674.186	Positive charged surface: 613.828	Negative charged surface: 60.3583	Volume: 355.875
Hydrophobic surface: 507.351	Hydrophilic surface: 166.835

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.