NCID-ZINC04803605

MMsINC code: MMs02408060

• Type: Neutral
• Formula: C₂₉H₃₃N₇O₆
• SMILES: O1C(CO)C(NC(=O)C(\N=C/c2ccc(O)cc2)Cc2ccc(OC)cc2)C(O)C1n1c2ncnc(N(C)C)c2nc1
• InChI: InChI=1/C29H33N7O6/c1-35(2)26-24-27(32-15-31-26)36(16-33-24)29-25(39)23(22(14-37)42-29)34-28(40)21(12-17-6-10-20(41-3)11-7-17)30-13-18-4-8-19(38)9-5-18/h4-11,13,15-16,21-23,25,29,37-39H,12,14H2,1-3H3,(H,34,40)/b30-13-/t21-,22+,23-,25-,29+/m1/s1

Potential Energy
Epot(MMFF94)=310.43 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 575.626 g/mol
• logS: -4.95734
• SlogP: 1.16777
• Reactive groups: 0

Topological Properties

• Globularity: 0.132313
• Sterimol/B1: 2.74197
• Sterimol/B2: 5.0602
• Sterimol/B3: 5.80235
• Sterimol/B4: 9.11325
• Sterimol/L: 21.0077

Surface and Volume Properties

• Accessible surface: 866.051
• Positive charged surface: 670.477
• Negative charged surface: 195.574
• Volume: 529.875
• Hydrophobic surface: 605.696
• Hydrophilic surface: 260.355

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0