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NCID-ZINC01623741

MMsINC code: MMs02271019

Type: Ionized
Formula: C33H36N4O6-2
SMILES:   O=C1N\C(=C\c2[nH]c(CC3=N\C(=C\C/4=NC(=O)C(C)\C\4=C\C)\C(C)=C
3CCC(=O)[O-])c(CCC(=O)[O-])c2C)\C(C)=C1CC
InChI:   InChI=1/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-14,19,34H,8-12,15H2,1-6H3,(H,36,43)(H,38,39)(H,40,41)/p-2/b20-7-,25-14-,26-13-/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=47.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 584.673 g/mol  logS: -6.00496  SlogP: 2.49396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.31158  Sterimol/B1: 2.36949  Sterimol/B2: 6.16656  Sterimol/B3: 9.06391
  Sterimol/B4: 10.3799  Sterimol/L: 17.4202 
 
 Surface and Volume Properties
  Accessible surface: 850.412  Positive charged surface: 477.163  Negative charged surface: 373.25  Volume: 566.75
  Hydrophobic surface: 495.322  Hydrophilic surface: 355.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 4  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0

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Parent related molecule:


MMs02271016
NCID-ZINC01623741