NCID-ZINC04654602

MMsINC code: MMs02392487

• Type: Neutral
• Formula: C₃₃H₃₄N₄O₆
• SMILES: O=C1N\C(=C/C2=N\C(=C/c3[nH]c(\C=C\4/NC(=O)C(C)=C/4C=C)c(C)c3CCC(O)=O)\C(CCC(O)=O)=C2C)\C(C)=C1C=C
• InChI: InChI=1/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-

Potential Energy
Epot(MMFF94)=83.2109 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 582.657 g/mol
• logS: -6.06233
• SlogP: 4.80649
• Reactive groups: 0

Topological Properties

• Globularity: 0.151776
• Sterimol/B1: 1.969
• Sterimol/B2: 4.86063
• Sterimol/B3: 5.36603
• Sterimol/B4: 11.8553
• Sterimol/L: 17.2445

Surface and Volume Properties

• Accessible surface: 875.523
• Positive charged surface: 510.249
• Negative charged surface: 364.249
• Volume: 555.75
• Hydrophobic surface: 537.783
• Hydrophilic surface: 337.74

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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