NCID-ZINC05722920

MMsINC code: MMs02489707

• Type: Neutral
• Formula: C₃₂H₃₆N₄O₆
• SMILES: O=C1N\C(=C\C2=N\C(=C\c3[nH]c(CC/4NC(=O)C(C)\C\4=C/C)c(C)c3CCC(O)=O)\C(CC(O)=O)=C2C)\C(C)=C1C=C
• InChI: InChI=1/C32H36N4O6/c1-7-19-18(6)31(41)36-26(19)13-24-16(4)21(9-10-29(37)38)27(33-24)14-28-22(11-30(39)40)17(5)23(34-28)12-25-15(3)20(8-2)32(42)35-25/h7-8,12,14,18,26,33H,2,9-11,13H2,1,3-6H3,(H,35,42)(H,36,41)(H,37,38)(H,39,40)/b19-7+,25-12+,28-14+/t18-,26+/m0/s1

Potential Energy
Epot(MMFF94)=152.608 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 572.662 g/mol
• logS: -5.24838
• SlogP: 4.06646
• Reactive groups: 0

Topological Properties

• Globularity: 0.0466608
• Sterimol/B1: 2.76614
• Sterimol/B2: 4.88485
• Sterimol/B3: 6.55747
• Sterimol/B4: 7.2148
• Sterimol/L: 20.849

Surface and Volume Properties

• Accessible surface: 817.344
• Positive charged surface: 497.781
• Negative charged surface: 319.563
• Volume: 545.125
• Hydrophobic surface: 476.546
• Hydrophilic surface: 340.798

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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