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ENAMINE-ZINC06588111

MMsINC code: MMs01679415

Type: Ionized
Formula: C₂₂H₁₇N₂O₄-

SMILES:

O=C([O-])c1c2CC(C\C(\c2nc2c1cccc2)=C\c1ccccc1[N+](=O)[O-])C

InChI:

InChI=1/C22H18N2O4/c1-13-10-15(12-14-6-2-5-9-19(14)24(27)28)21-17(11-13)20(22(25)26)16-7-3-4-8-18(16)23-21/h2-9,12-13H,10-11H2,1H3,(H,25,26)/p-1/b15-12+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5169 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 373.388 g/mol	logS: -6.49952	SlogP: 3.62937	Reactive groups: 0

Topological Properties
Globularity: 0.0950775	Sterimol/B1: 2.24826	Sterimol/B2: 4.29235	Sterimol/B3: 4.64785
Sterimol/B4: 9.27448	Sterimol/L: 16.2599

Surface and Volume Properties
Accessible surface: 604.795	Positive charged surface: 293.439	Negative charged surface: 306.092	Volume: 343.125
Hydrophobic surface: 422.218	Hydrophilic surface: 182.577

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs01679414
ENAMINE-ZINC06588111