MMsINC Database Search


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MMsINC code: MMs00263136

Type: Neutral
Formula: C₂₄H₁₉N₃O₃

SMILES:

o1c2c(nc1-c1cc(\N=C\C=C\c3ccccc3[N+](=O)[O-])c(cc1)C)cc(cc2)
C

InChI:

InChI=1/C24H19N3O3/c1-16-9-12-23-21(14-16)26-24(30-23)19-11-10-17(2)20(15-19)25-13-5-7-18-6-3-4-8-22(18)27(28)29/h3-15H,1-2H3/b7-5+,25-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.969 kcal/mol

Physical Properties
Molecular Weight: 397.434 g/mol	logS: -8.55573	SlogP: 6.43554	Reactive groups: 0

Topological Properties
Globularity: 0.0178404	Sterimol/B1: 3.06957	Sterimol/B2: 3.83516	Sterimol/B3: 4.13706
Sterimol/B4: 9.07997	Sterimol/L: 21.0071

Surface and Volume Properties
Accessible surface: 703.635	Positive charged surface: 366.741	Negative charged surface: 336.894	Volume: 379.25
Hydrophobic surface: 573.885	Hydrophilic surface: 129.75

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

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Ions/Tautomers related molecules: no related molecules available.