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CHEMSTAR-ZINC02185448

MMsINC code: MMs01080457

Type: Ionized
Formula: C₂₂H₁₈N₃O₅-

SMILES:

O(Cc1cc(ccc1)C(=O)[O-])c1ccc(cc1OC)\C=N/NC(=O)c1ccncc1

InChI:

InChI=1/C22H19N3O5/c1-29-20-12-15(13-24-25-21(26)17-7-9-23-10-8-17)5-6-19(20)30-14-16-3-2-4-18(11-16)22(27)28/h2-13H,14H2,1H3,(H,25,26)(H,27,28)/p-1/b24-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.776 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 404.402 g/mol	logS: -4.37852	SlogP: 2.063	Reactive groups: 0

Topological Properties
Globularity: 0.0579699	Sterimol/B1: 2.22874	Sterimol/B2: 2.3077	Sterimol/B3: 4.99228
Sterimol/B4: 11.0281	Sterimol/L: 17.1492

Surface and Volume Properties
Accessible surface: 704.15	Positive charged surface: 434.107	Negative charged surface: 270.043	Volume: 377.625
Hydrophobic surface: 507.176	Hydrophilic surface: 196.974

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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:

MMs01080456
CHEMSTAR-ZINC02185448