NCID-ZINC05542216

MMsINC code: MMs02472478

• Type: Neutral
• Formula: C₃₄H₃₄N₄O₆
• SMILES: OC(=O)C=1C2=N\C(=C/c3[nH]c(\C=C/4\N=C(C=c5[nH]c=1c(CC(O)=O)c5C)C(C=C)=C\4C)c(C=C)c3C)\C(C)C2CCC(O)=O
• InChI: InChI=1/C34H34N4O6/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)31(34(43)44)33-22(11-30(41)42)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23/h7-8,12-14,17,21,35,38H,1-2,9-11H2,3-6H3,(H,39,40)(H,41,42)(H,43,44)/b23-12-,24-13-,25-12-,26-14-,27-13-,28-14-,32-31+,33-31+/t17-,21+/m0/s1

Potential Energy
Epot(MMFF94)=204.297 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 594.668 g/mol
• logS: -5.92112
• SlogP: 4.16991
• Reactive groups: 0

Topological Properties

• Globularity: 0.0821677
• Sterimol/B1: 2.00319
• Sterimol/B2: 4.49271
• Sterimol/B3: 4.77379
• Sterimol/B4: 13.0305
• Sterimol/L: 18.0768

Surface and Volume Properties

• Accessible surface: 847.075
• Positive charged surface: 486.479
• Negative charged surface: 360.596
• Volume: 558
• Hydrophobic surface: 522.898
• Hydrophilic surface: 324.177

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• 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