NCID-ZINC05845159

MMsINC code: MMs02506515

• Type: Neutral
• Formula: C₂₇H₂₃N₃O₄
• SMILES: OC(=O)C(NC(=O)/C(/NC(=O)c1ccccc1)=C\c1ccccc1)Cc1c2c([nH]c1)cccc2
• InChI: InChI=1/C27H23N3O4/c31-25(19-11-5-2-6-12-19)29-23(15-18-9-3-1-4-10-18)26(32)30-24(27(33)34)16-20-17-28-22-14-8-7-13-21(20)22/h1-15,17,24,28H,16H2,(H,29,31)(H,30,32)(H,33,34)/b23-15+/t24-/m1/s1

Potential Energy
Epot(MMFF94)=136.538 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 453.498 g/mol
• logS: -6.15796
• SlogP: 3.75087
• Reactive groups: 0

Topological Properties

• Globularity: 0.0668147
• Sterimol/B1: 2.8006
• Sterimol/B2: 3.14493
• Sterimol/B3: 4.80219
• Sterimol/B4: 8.87476
• Sterimol/L: 18.8731

Surface and Volume Properties

• Accessible surface: 657.862
• Positive charged surface: 383.692
• Negative charged surface: 271.121
• Volume: 427.375
• Hydrophobic surface: 515.319
• Hydrophilic surface: 142.543

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• Acid groups: 0
• 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