NCID-ZINC04428315

MMsINC code: MMs02386739

• Type: Neutral
• Formula: C₃₄H₃₄N₄O₅
• SMILES: O=C1C=2C/3=N\C(=C\c4[nH]c(C=c5[nH]c(=CC6=N\C(=C\3/C1C(O)=O)\C(CCC(O)=O)C6C)c(C)c5C=C)c(C)c4CC)\C=2C
• InChI: InChI=1/C34H34N4O5/c1-7-18-14(3)21-11-23-16(5)20(9-10-27(39)40)31(37-23)29-30(34(42)43)33(41)28-17(6)24(38-32(28)29)13-26-19(8-2)15(4)22(36-26)12-25(18)35-21/h7,11-13,16,20,30,35-36H,1,8-10H2,2-6H3,(H,39,40)(H,42,43)/b21-11-,22-12-,23-11-,24-13-,25-12-,26-13-,31-29-/t16-,20+,30+/m0/s1

Potential Energy
Epot(MMFF94)=209.173 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 578.669 g/mol
• logS: -5.99293
• SlogP: 4.00921
• Reactive groups: 1

Topological Properties

• Globularity: 0.040623
• Sterimol/B1: 2.73373
• Sterimol/B2: 4.38473
• Sterimol/B3: 4.62726
• Sterimol/B4: 11.0703
• Sterimol/L: 18.6428

Surface and Volume Properties

• Accessible surface: 813.76
• Positive charged surface: 479.181
• Negative charged surface: 334.579
• Volume: 544.625
• Hydrophobic surface: 543.653
• Hydrophilic surface: 270.107

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• 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