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CHEMDIV-ZINC03634519

MMsINC code: MMs00912460

Type: Ionized
Formula: C₂₅H₁₉N₂O₄-

SMILES:

O(CC)c1ccccc1-c1nc2c(cccc2)c(c1)C(=O)Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C25H20N2O4/c1-2-31-23-10-6-4-8-19(23)22-15-20(18-7-3-5-9-21(18)27-22)24(28)26-17-13-11-16(12-14-17)25(29)30/h3-15H,2H2,1H3,(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)=100.6 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 411.437 g/mol	logS: -6.94603	SlogP: 3.9163	Reactive groups: 0

Topological Properties
Globularity: 0.0832507	Sterimol/B1: 2.56069	Sterimol/B2: 5.44011	Sterimol/B3: 5.52013
Sterimol/B4: 7.60244	Sterimol/L: 17.987

Surface and Volume Properties
Accessible surface: 695.307	Positive charged surface: 363.574	Negative charged surface: 324.942	Volume: 389.625
Hydrophobic surface: 533.952	Hydrophilic surface: 161.355

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:

MMs00912459
CHEMDIV-ZINC03634519