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CHEMDIV-ZINC01211612

MMsINC code: MMs00864364

Type: Ionized
Formula: C₂₄H₂₁N₂O₄-

SMILES:

O=C(NC(Cc1ccccc1)C(=O)[O-])c1ccccc1NC(=O)c1ccc(cc1)C

InChI:

InChI=1/C24H22N2O4/c1-16-11-13-18(14-12-16)22(27)25-20-10-6-5-9-19(20)23(28)26-21(24(29)30)15-17-7-3-2-4-8-17/h2-14,21H,15H2,1H3,(H,25,27)(H,26,28)(H,29,30)/p-1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1901 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 401.442 g/mol	logS: -6.06058	SlogP: 2.33829	Reactive groups: 0

Topological Properties
Globularity: 0.1305	Sterimol/B1: 3.45681	Sterimol/B2: 4.53275	Sterimol/B3: 5.81794
Sterimol/B4: 7.91494	Sterimol/L: 15.6467

Surface and Volume Properties
Accessible surface: 630.528	Positive charged surface: 337.634	Negative charged surface: 292.894	Volume: 387.875
Hydrophobic surface: 493.55	Hydrophilic surface: 136.978

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00864363
CHEMDIV-ZINC01211612