PUBCHEM-ZINC06269901

MMsINC code: MMs03650526

• Type: Neutral
• Formula: C₂₁H₁₈N₄O₄
• SMILES: O=C1NC(=O)C2C1C(NC2(Cc1c2c([nH]c1)cccc2)C(O)=O)c1ncccc1
• InChI: InChI=1/C21H18N4O4/c26-18-15-16(19(27)24-18)21(20(28)29,25-17(15)14-7-3-4-8-22-14)9-11-10-23-13-6-2-1-5-12(11)13/h1-8,10,15-17,23,25H,9H2,(H,28,29)(H,24,26,27)/t15-,16+,17-,21-/m0/s1

Potential Energy
Epot(MMFF94)=118.006 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.399 g/mol
• logS: -2.50579
• SlogP: 1.25757
• Reactive groups: 0

Topological Properties

• Globularity: 0.176217
• Sterimol/B1: 2.83559
• Sterimol/B2: 2.84988
• Sterimol/B3: 5.60606
• Sterimol/B4: 8.20131
• Sterimol/L: 14.386

Surface and Volume Properties

• Accessible surface: 584.397
• Positive charged surface: 341.22
• Negative charged surface: 239.843
• Volume: 344.25
• Hydrophobic surface: 363.785
• Hydrophilic surface: 220.612

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1