CHEMDIV-ZINC04179954

MMsINC code: MMs00931127

• Type: Neutral
• Formula: C₁₈H₁₉N₃O₄
• SMILES: O1C2CCC1C(C(O)=O)C2C(=O)Nc1cn(nc1)Cc1ccccc1
• InChI: InChI=1/C18H19N3O4/c22-17(15-13-6-7-14(25-13)16(15)18(23)24)20-12-8-19-21(10-12)9-11-4-2-1-3-5-11/h1-5,8,10,13-16H,6-7,9H2,(H,20,22)(H,23,24)/t13-,14+,15-,16+/m1/s1

Potential Energy
Epot(MMFF94)=76.5992 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 341.367 g/mol
• logS: -2.03758
• SlogP: 2.0145
• Reactive groups: 0

Topological Properties

• Globularity: 0.0630521
• Sterimol/B1: 2.76461
• Sterimol/B2: 3.29582
• Sterimol/B3: 4.18359
• Sterimol/B4: 6.33585
• Sterimol/L: 17.4637

Surface and Volume Properties

• Accessible surface: 577.315
• Positive charged surface: 386.035
• Negative charged surface: 191.28
• Volume: 314.625
• Hydrophobic surface: 418.882
• Hydrophilic surface: 158.433

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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