NCID-ZINC04692070

MMsINC code: MMs02393698

• Type: Neutral
• Formula: C₃₄H₃₄N₄O₆
• SMILES: OC(=O)CCC=1C=2N=C(C=c3[nH]c(=CC4=NC(=Cc5[nH]c(C=2)c(CCC(O)=O)c5C)C(C(=O)C)=C4C)c(C(=O)C)c3C)C=1C
• InChI: InChI=1/C34H34N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h11-14,36-37H,7-10H2,1-6H3,(H,41,42)(H,43,44)/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-

Potential Energy
Epot(MMFF94)=123.855 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 594.668 g/mol
• logS: -5.22801
• SlogP: 4.13201
• Reactive groups: 1

Topological Properties

• Globularity: 0.0442822
• Sterimol/B1: 2.43754
• Sterimol/B2: 3.84916
• Sterimol/B3: 4.45011
• Sterimol/B4: 12.1585
• Sterimol/L: 18.0312

Surface and Volume Properties

• Accessible surface: 876.486
• Positive charged surface: 484.61
• Negative charged surface: 391.876
• Volume: 561.25
• Hydrophobic surface: 589.265
• Hydrophilic surface: 287.221

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• 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