NCID-ZINC04429636

MMsINC code: MMs02387602

• Type: Neutral
• Formula: C₃₅H₃₆N₄O₅
• SMILES: O(C(=O)CCC=1C=2N=C(C=c3[nH]c(=CC4=NC(=Cc5[nH]c(C=2)c(CCC(OC)=O)c5C)C(C)=C4C=O)c(C)c3C=C)C=1C)C
• InChI: InChI=1/C35H36N4O5/c1-8-22-18(2)28-15-33-25(17-40)21(5)27(39-33)13-26-19(3)23(9-11-34(41)43-6)31(37-26)16-32-24(10-12-35(42)44-7)20(4)29(38-32)14-30(22)36-28/h8,13-17,36-37H,1,9-12H2,2-7H3/b26-13-,27-13-,28-15-,29-14-,30-14-,31-16-,32-16-,33-15-

Potential Energy
Epot(MMFF94)=120.703 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 592.696 g/mol
• logS: -6.21748
• SlogP: 4.35911
• Reactive groups: 1

Topological Properties

• Globularity: 0.0499441
• Sterimol/B1: 2.33467
• Sterimol/B2: 3.66385
• Sterimol/B3: 5.22095
• Sterimol/B4: 12.881
• Sterimol/L: 18.5087

Surface and Volume Properties

• Accessible surface: 916.135
• Positive charged surface: 591.106
• Negative charged surface: 325.029
• Volume: 580.25
• Hydrophobic surface: 725.033
• Hydrophilic surface: 191.102

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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