MMsINC Database Search


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MMsINC code: MMs02178488

Type: Neutral
Formula: C₂₂H₂₂N₄O₄

SMILES:

O=[N+]([O-])CC(Nc1ccccc1)c1cc(ccc1)C(Nc1ccccc1)C[N+](=O)[O-]

InChI:

InChI=1/C22H22N4O4/c27-25(28)15-21(23-19-10-3-1-4-11-19)17-8-7-9-18(14-17)22(16-26(29)30)24-20-12-5-2-6-13-20/h1-14,21-24H,15-16H2/t21-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.405 kcal/mol

Physical Properties
Molecular Weight: 406.442 g/mol	logS: -6.03502	SlogP: 4.7374	Reactive groups: 1

Topological Properties
Globularity: 0.106922	Sterimol/B1: 3.22527	Sterimol/B2: 4.8157	Sterimol/B3: 6.31592
Sterimol/B4: 6.83865	Sterimol/L: 18.8498

Surface and Volume Properties
Accessible surface: 679.097	Positive charged surface: 326.576	Negative charged surface: 352.521	Volume: 380.25
Hydrophobic surface: 520.576	Hydrophilic surface: 158.521

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

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.