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NCID-ZINC05832951

 MMsINC code: MMs02504010
Type: Neutral
Formula: C33H29N5O3
SMILES:   O(CC)c1ccc(N=Nc2c(n(nc2-c2ccccc2)C(=O)CC(=O)Nc2cc(ccc2)C)-c2
ccccc2)cc1
InChI:   InChI=1/C33H29N5O3/c1-3-41-28-19-17-26(18-20-28)35-36-32-31(24-12-6-4-7-13-24)37-38(33(32)25-14-8-5-9-15-25)30(40)22-29(39)34-27-16-10-11-23(2)21-27/h4-21H,3,22H2,1-2H3,(H,34,39)/b36-35+

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Potential Energy
Epot(MMFF94)=183.365 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: 0.017076  Sterimol/B1: 3.16681  Sterimol/B2: 3.38542  Sterimol/B3: 5.10951
  Sterimol/B4: 9.89714  Sterimol/L: 25.3055 
 
 Surface and Volume Properties
  Accessible surface: 905.737  Positive charged surface: 549.142  Negative charged surface: 356.595  Volume: 525.875
  Hydrophobic surface: 800.548  Hydrophilic surface: 105.189
 
 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.