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MMsINC code: MMs03193263

Type: Ionized
Formula: C₂₄H₁₈N₃O₃-

SMILES:

O=C(Nc1cc(ccc1)C(=O)[O-])c1cc(nc2c1cc(cc2C)C)-c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3954 kcal/mol

Physical Properties
Molecular Weight: 396.426 g/mol	logS: -5.91349	SlogP: 3.52944	Reactive groups: 0

Topological Properties
Globularity: 0.0523775	Sterimol/B1: 2.25814	Sterimol/B2: 3.75571	Sterimol/B3: 4.29932
Sterimol/B4: 12.4854	Sterimol/L: 17.2093

Surface and Volume Properties
Accessible surface: 678.661	Positive charged surface: 367.251	Negative charged surface: 305.828	Volume: 378.25
Hydrophobic surface: 524.767	Hydrophilic surface: 153.894

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs03193262
PUBCHEM-ZINC05048734