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MMsINC code: MMs02715956

Type: Ionized
Formula: C₂₄H₁₆N₃O₂-

SMILES:

O=C([O-])c1ccccc1-c1ccc(cc1)Cn1nnc2c1cc1c(c2)cccc1

InChI:

InChI=1/C24H17N3O2/c28-24(29)21-8-4-3-7-20(21)17-11-9-16(10-12-17)15-27-23-14-19-6-2-1-5-18(19)13-22(23)25-26-27/h1-14H,15H2,(H,28,29)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7247 kcal/mol

Physical Properties
Molecular Weight: 378.411 g/mol	logS: -7.35268	SlogP: 3.9297	Reactive groups: 0

Topological Properties
Globularity: 0.0904341	Sterimol/B1: 2.7778	Sterimol/B2: 2.9751	Sterimol/B3: 4.741
Sterimol/B4: 8.49599	Sterimol/L: 16.3607

Surface and Volume Properties
Accessible surface: 614.104	Positive charged surface: 291.383	Negative charged surface: 308.833	Volume: 361.75
Hydrophobic surface: 487.827	Hydrophilic surface: 126.277

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:

MMs02715955
PUBCHEM-ZINC00629141