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PUBCHEM-ZINC04282057

 MMsINC code: MMs03110666
Type: Neutral
Formula: C32H30N4O3
SMILES:   O(C(C(=O)N\N=C\c1cn(nc1-c1ccc(OCCC)cc1)-c1ccccc1)C)c1c2c(ccc
1)cccc2
InChI:   InChI=1/C32H30N4O3/c1-3-20-38-28-18-16-25(17-19-28)31-26(22-36(35-31)27-12-5-4-6-13-27)21-33-34-32(37)23(2)39-30-15-9-11-24-10-7-8-14-29(24)30/h4-19,21-23H,3,20H2,1-2H3,(H,34,37)/b33-21+/t23-/m1/s1

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Potential Energy
Epot(MMFF94)=179.483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.617 g/mol  logS: -8.94851  SlogP: 6.3989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268436  Sterimol/B1: 2.11814  Sterimol/B2: 2.67886  Sterimol/B3: 4.49095
  Sterimol/B4: 13.5154  Sterimol/L: 23.006 
 
 Surface and Volume Properties
  Accessible surface: 895.017  Positive charged surface: 527.023  Negative charged surface: 356.889  Volume: 510.125
  Hydrophobic surface: 766.394  Hydrophilic surface: 128.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.