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MMsINC code: MMs02178486

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+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.456 kcal/mol

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

Topological Properties
Globularity: 0.132937	Sterimol/B1: 3.41216	Sterimol/B2: 4.64965	Sterimol/B3: 6.00643
Sterimol/B4: 7.96458	Sterimol/L: 15.9653

Surface and Volume Properties
Accessible surface: 670.722	Positive charged surface: 326.222	Negative charged surface: 344.499	Volume: 381.5
Hydrophobic surface: 509.998	Hydrophilic surface: 160.724

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.