MMsINC Database Search


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MMsINC code: MMs00683403

Type: Neutral
Formula: C₂₂H₁₈N₄O₄

SMILES:

O(CCn1c2c(nc1NC(=O)c1ccc([N+](=O)[O-])cc1)cccc2)c1ccccc1

InChI:

InChI=1/C22H18N4O4/c27-21(16-10-12-17(13-11-16)26(28)29)24-22-23-19-8-4-5-9-20(19)25(22)14-15-30-18-6-2-1-3-7-18/h1-13H,14-15H2,(H,23,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.092 kcal/mol

Physical Properties
Molecular Weight: 402.41 g/mol	logS: -6.90527	SlogP: 4.5422	Reactive groups: 0

Topological Properties
Globularity: 0.0758566	Sterimol/B1: 2.54312	Sterimol/B2: 3.16424	Sterimol/B3: 4.80003
Sterimol/B4: 12.4651	Sterimol/L: 16.088

Surface and Volume Properties
Accessible surface: 687.221	Positive charged surface: 344.335	Negative charged surface: 342.886	Volume: 368.625
Hydrophobic surface: 536.977	Hydrophilic surface: 150.244

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1

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Ions/Tautomers related molecules: no related molecules available.