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MMsINC code: MMs03435386

Type: Ionized
Formula: C₂₁H₁₅N₂O₃-

SMILES:

O=C1N(C(Nc2c1cccc2)c1ccccc1C(=O)[O-])c1ccccc1

InChI:

InChI=1/C21H16N2O3/c24-20-17-12-6-7-13-18(17)22-19(23(20)14-8-2-1-3-9-14)15-10-4-5-11-16(15)21(25)26/h1-13,19,22H,(H,25,26)/p-1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4833 kcal/mol

Physical Properties
Molecular Weight: 343.362 g/mol	logS: -5.07266	SlogP: 2.9167	Reactive groups: 0

Topological Properties
Globularity: 0.225036	Sterimol/B1: 3.46229	Sterimol/B2: 3.78078	Sterimol/B3: 5.34673
Sterimol/B4: 8.60789	Sterimol/L: 14.2334

Surface and Volume Properties
Accessible surface: 556.36	Positive charged surface: 273.131	Negative charged surface: 283.229	Volume: 325.75
Hydrophobic surface: 461.15	Hydrophilic surface: 95.21

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03435385
PUBCHEM-ZINC05899789