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PUBCHEM-ZINC05774100

MMsINC code: MMs03382365

Type: Ionized
Formula: C₂₄H₂₀N₃O₃-

SMILES:

O=C([O-])C(NC(=O)N(c1ccccc1)c1ccccc1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C24H21N3O3/c28-23(29)22(15-17-16-25-21-14-8-7-13-20(17)21)26-24(30)27(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-14,16,22,25H,15H2,(H,26,30)(H,28,29)/p-1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2297 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 398.442 g/mol	logS: -5.52162	SlogP: 3.37677	Reactive groups: 0

Topological Properties
Globularity: 0.287006	Sterimol/B1: 2.56086	Sterimol/B2: 2.58369	Sterimol/B3: 6.2276
Sterimol/B4: 11.1541	Sterimol/L: 12.7945

Surface and Volume Properties
Accessible surface: 604.25	Positive charged surface: 341.269	Negative charged surface: 260.382	Volume: 386.125
Hydrophobic surface: 466.97	Hydrophilic surface: 137.28

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03382364
PUBCHEM-ZINC05774100