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NCID-ZINC05832937

 MMsINC code: MMs02504008
Type: Neutral
Formula: C33H29N5O3
SMILES:   O(CC)c1ccccc1N=Nc1c(n(nc1-c1ccccc1)C(=O)CC(=O)Nc1cc(ccc1)C)-
c1ccccc1
InChI:   InChI=1/C33H29N5O3/c1-3-41-28-20-11-10-19-27(28)35-36-32-31(24-14-6-4-7-15-24)37-38(33(32)25-16-8-5-9-17-25)30(40)22-29(39)34-26-18-12-13-23(2)21-26/h4-21H,3,22H2,1-2H3,(H,34,39)/b36-35+

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Potential Energy
Epot(MMFF94)=182.715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 543.627 g/mol  logS: -9.51526  SlogP: 8.00862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530888  Sterimol/B1: 2.27357  Sterimol/B2: 2.30886  Sterimol/B3: 7.17884
  Sterimol/B4: 12.7403  Sterimol/L: 22.5085 
 
 Surface and Volume Properties
  Accessible surface: 901.311  Positive charged surface: 556.899  Negative charged surface: 344.412  Volume: 527.625
  Hydrophobic surface: 805.544  Hydrophilic surface: 95.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.