NCID-ZINC03872795

MMsINC code: MMs02381516

• Type: Neutral
• Formula: C₂₉H₄₄N₄O₄
• SMILES: OC(=O)\C(=C\C(N(C(=O)C(NC(=O)C(NC)C(C)(C)c1c2c([nH]c1)cccc2)C(C)(C)C)C)C(C)C)\C
• InChI: InChI=1/C29H44N4O4/c1-17(2)22(15-18(3)27(36)37)33(10)26(35)24(28(4,5)6)32-25(34)23(30-9)29(7,8)20-16-31-21-14-12-11-13-19(20)21/h11-17,22-24,30-31H,1-10H3,(H,32,34)(H,36,37)/b18-15+/t22-,23+,24+/m1/s1

Potential Energy
Epot(MMFF94)=165.784 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 512.695 g/mol
• logS: -4.30132
• SlogP: 4.0783
• Reactive groups: 0

Topological Properties

• Globularity: 0.087226
• Sterimol/B1: 3.44906
• Sterimol/B2: 4.31904
• Sterimol/B3: 6.46405
• Sterimol/B4: 7.98502
• Sterimol/L: 18.6433

Surface and Volume Properties

• Accessible surface: 785.203
• Positive charged surface: 513.228
• Negative charged surface: 268.879
• Volume: 522.375
• Hydrophobic surface: 524.001
• Hydrophilic surface: 261.202

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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