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MMsINC code: MMs02584781

Type: Ionized
Formula: C₂₂H₁₅N₂O₃-

SMILES:

O=C([O-])c1cc(nc2c1cccc2)\C=C\c1c2c(n(c1)C(=O)C)cccc2

InChI:

InChI=1/C22H16N2O3/c1-14(25)24-13-15(17-6-3-5-9-21(17)24)10-11-16-12-19(22(26)27)18-7-2-4-8-20(18)23-16/h2-13H,1H3,(H,26,27)/p-1/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9796 kcal/mol

Physical Properties
Molecular Weight: 355.373 g/mol	logS: -5.18205	SlogP: 3.3835	Reactive groups: 0

Topological Properties
Globularity: 0.00300303	Sterimol/B1: 2.38507	Sterimol/B2: 2.48835	Sterimol/B3: 2.52802
Sterimol/B4: 9.12641	Sterimol/L: 16.9429

Surface and Volume Properties
Accessible surface: 606.793	Positive charged surface: 277.452	Negative charged surface: 319.468	Volume: 337.125
Hydrophobic surface: 455.621	Hydrophilic surface: 151.172

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs02584780
OTAVA-ZINC04539903