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PUBCHEM-ZINC05543832

MMsINC code: MMs03302933

Type: Neutral
Formula: C25H30N8O
SMILES:   O=C(NC12CC3CC(C1)CC(C2)C3)c1ccc(N(Cc2nc3c(nc(nc3N)N)nc2)C)cc
1
InChI:   InChI=1/C25H30N8O/c1-33(13-18-12-28-22-20(29-18)21(26)30-24(27)31-22)19-4-2-17(3-5-19)23(34)32-25-9-14-6-15(10-25)8-16(7-14)11-25/h2-5,12,14-16H,6-11,13H2,1H3,(H,32,34)(H4,26,27,28,30,31)/t14-,15+,16-,25-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=127.128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.57 g/mol  logS: -5.9996  SlogP: 3.1856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505127  Sterimol/B1: 2.51042  Sterimol/B2: 3.38382  Sterimol/B3: 4.36455
  Sterimol/B4: 9.59812  Sterimol/L: 20.0707 
 
 Surface and Volume Properties
  Accessible surface: 730.026  Positive charged surface: 554.81  Negative charged surface: 175.216  Volume: 434.75
  Hydrophobic surface: 478.274  Hydrophilic surface: 251.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.