MMsINC Database Search


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MMsINC code: MMs02801391

Type: Neutral
Formula: C₂₂H₁₈N₄O₄

SMILES:

O(CCn1c2c(nc1NC(=O)c1cc([N+](=O)[O-])ccc1)cccc2)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.189 kcal/mol

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

Topological Properties
Globularity: 0.0775117	Sterimol/B1: 2.46048	Sterimol/B2: 3.1535	Sterimol/B3: 4.84471
Sterimol/B4: 12.1641	Sterimol/L: 16.6117

Surface and Volume Properties
Accessible surface: 688.162	Positive charged surface: 343.583	Negative charged surface: 344.579	Volume: 366.375
Hydrophobic surface: 536.167	Hydrophilic surface: 151.995

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.