MMsINC Database Search


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MMsINC code: MMs00286660

Type: Neutral
Formula: C₂₄H₁₉N₃O₄

SMILES:

o1c2c(nc1-c1cc(\N=C\C=C\c3cc([N+](=O)[O-])ccc3)c(OC)cc1)cc(c
c2)C

InChI:

InChI=1/C24H19N3O4/c1-16-8-10-23-21(13-16)26-24(31-23)18-9-11-22(30-2)20(15-18)25-12-4-6-17-5-3-7-19(14-17)27(28)29/h3-15H,1-2H3/b6-4+,25-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.614 kcal/mol

Physical Properties
Molecular Weight: 413.433 g/mol	logS: -8.44564	SlogP: 6.13572	Reactive groups: 0

Topological Properties
Globularity: 0.0201038	Sterimol/B1: 3.19199	Sterimol/B2: 3.54269	Sterimol/B3: 3.6618
Sterimol/B4: 10.7274	Sterimol/L: 21.1405

Surface and Volume Properties
Accessible surface: 734.515	Positive charged surface: 408.217	Negative charged surface: 326.298	Volume: 387.375
Hydrophobic surface: 583.238	Hydrophilic surface: 151.277

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.