MMsINC Database Search


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MMsINC code: MMs00810297

Type: Neutral
Formula: C₂₂H₁₉N₃O₄

SMILES:

O(\N=C(/N)\c1ccc([N+](=O)[O-])cc1)C(=O)CC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H19N3O4/c23-22(18-11-13-19(14-12-18)25(27)28)24-29-21(26)15-20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14,20H,15H2,(H2,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.168 kcal/mol

Physical Properties
Molecular Weight: 389.411 g/mol	logS: -6.30431	SlogP: 3.9805	Reactive groups: 0

Topological Properties
Globularity: 0.0712427	Sterimol/B1: 2.4302	Sterimol/B2: 3.26977	Sterimol/B3: 5.51667
Sterimol/B4: 8.13023	Sterimol/L: 20.0185

Surface and Volume Properties
Accessible surface: 672.204	Positive charged surface: 346.374	Negative charged surface: 325.83	Volume: 361.625
Hydrophobic surface: 498.455	Hydrophilic surface: 173.749

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.