NCID-ZINC05742792

MMsINC code: MMs02493690

• Type: Ionized
• Formula: C₃₂H₃₂N₄O₄-2
• SMILES: O=C([O-])C=1C2=N\C(=C\c3[nH]c(\C=C\4/N=C(C=c5[nH]c(=C2)c(CCC(=O)[O-])c5C)C(C)=C/4CC)c(C)c3CC)\C=1C
• InChI: InChI=1/C32H34N4O4/c1-7-19-15(3)22-11-23-17(5)21(9-10-30(37)38)28(35-23)14-29-31(32(39)40)18(6)25(36-29)13-27-20(8-2)16(4)24(34-27)12-26(19)33-22/h11-14,34-35H,7-10H2,1-6H3,(H,37,38)(H,39,40)/p-2/b22-11-,23-11-,24-12-,25-13-,26-12-,27-13-,28-14-,29-14-

Potential Energy
Epot(MMFF94)=56.867 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 536.632 g/mol
• logS: -6.53236
• SlogP: 1.86318
• Reactive groups: 0

Topological Properties

• Globularity: 0.0361188
• Sterimol/B1: 2.87445
• Sterimol/B2: 3.90444
• Sterimol/B3: 5.19555
• Sterimol/B4: 10.6693
• Sterimol/L: 18.5046

Surface and Volume Properties

• Accessible surface: 825.304
• Positive charged surface: 465.055
• Negative charged surface: 360.249
• Volume: 522
• Hydrophobic surface: 579.64
• Hydrophilic surface: 245.664

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 4
• 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: 1