MMsINC Database Search


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MMsINC code: MMs03736664

Type: Neutral
Formula: C₂₂H₂₀N₆O₄

SMILES:

O=[N+]([O-])c1c2c(nccc2)c(NCCCCNc2c3ncccc3c([N+](=O)[O-])cc2
)cc1

InChI:

InChI=1/C22H20N6O4/c29-27(30)19-9-7-17(21-15(19)5-3-13-25-21)23-11-1-2-12-24-18-8-10-20(28(31)32)16-6-4-14-26-22(16)18/h3-10,13-14,23-24H,1-2,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.365 kcal/mol

Physical Properties
Molecular Weight: 432.44 g/mol	logS: -5.93322	SlogP: 4.9036	Reactive groups: 0

Topological Properties
Globularity: 0.00455287	Sterimol/B1: 2.45032	Sterimol/B2: 2.46346	Sterimol/B3: 3.09683
Sterimol/B4: 7.51983	Sterimol/L: 21.8396

Surface and Volume Properties
Accessible surface: 704.456	Positive charged surface: 400.071	Negative charged surface: 293.57	Volume: 386.125
Hydrophobic surface: 492.145	Hydrophilic surface: 212.311

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

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Ions/Tautomers related molecules: no related molecules available.