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PUBCHEM-ZINC05385584

 MMsINC code: MMs03254644
Type: Neutral
Formula: C30H34N8O5
SMILES:   O(C(=O)C(NC(=O)c1ccc(N(Cc2ccccc2)Cc2nc3c(nc(nc3N)N)nc2)cc1)C
CC(OCC)=O)CC
InChI:   InChI=1/C30H34N8O5/c1-3-42-24(39)15-14-23(29(41)43-4-2)35-28(40)20-10-12-22(13-11-20)38(17-19-8-6-5-7-9-19)18-21-16-33-27-25(34-21)26(31)36-30(32)37-27/h5-13,16,23H,3-4,14-15,17-18H2,1-2H3,(H,35,40)(H4,31,32,33,36,37)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 586.653 g/mol  logS: -6.49547  SlogP: 3.3286  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0385757  Sterimol/B1: 3.56864  Sterimol/B2: 3.7784  Sterimol/B3: 4.82553
  Sterimol/B4: 12.8591  Sterimol/L: 20.7496 
 
 Surface and Volume Properties
  Accessible surface: 960.178  Positive charged surface: 647.74  Negative charged surface: 312.438  Volume: 548.5
  Hydrophobic surface: 586.82  Hydrophilic surface: 373.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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.