MMsINC Database Search


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MMsINC code: MMs02432020

Type: Neutral
Formula: C₂₂H₃₂N₄O₄+2

SMILES:

O(C(=O)N(C)C)c1ccc[n+](c1)CCCCCC[n+]1cc(OC(=O)N(C)C)ccc1

InChI:

InChI=1/C22H32N4O4/c1-23(2)21(27)29-19-11-9-15-25(17-19)13-7-5-6-8-14-26-16-10-12-20(18-26)30-22(28)24(3)4/h9-12,15-18H,5-8,13-14H2,1-4H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3856 kcal/mol

Physical Properties
Molecular Weight: 416.522 g/mol	logS: -1.37204	SlogP: 3.1758	Reactive groups: 0

Topological Properties
Globularity: 0.023262	Sterimol/B1: 2.53485	Sterimol/B2: 2.96388	Sterimol/B3: 4.34625
Sterimol/B4: 8.06859	Sterimol/L: 23.3471

Surface and Volume Properties
Accessible surface: 803.497	Positive charged surface: 684.014	Negative charged surface: 119.483	Volume: 421.75
Hydrophobic surface: 684.416	Hydrophilic surface: 119.081

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.