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CHEMDIV-ZINC06727286

 MMsINC code: MMs01002461
Type: Neutral
Formula: C23H23N7O
SMILES:   o1c2c(nc1-c1ccc(Nc3nc(nc(n3)NCC=C)N3CCCC3)cc1)cccc2
InChI:   InChI=1/C23H23N7O/c1-2-13-24-21-27-22(29-23(28-21)30-14-5-6-15-30)25-17-11-9-16(10-12-17)20-26-18-7-3-4-8-19(18)31-20/h2-4,7-12H,1,5-6,13-15H2,(H2,24,25,27,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.485 g/mol  logS: -7.96389  SlogP: 4.6215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260319  Sterimol/B1: 2.27237  Sterimol/B2: 2.5463  Sterimol/B3: 4.35372
  Sterimol/B4: 9.81054  Sterimol/L: 21.1197 
 
 Surface and Volume Properties
  Accessible surface: 725.214  Positive charged surface: 488.489  Negative charged surface: 236.724  Volume: 396.375
  Hydrophobic surface: 529.314  Hydrophilic surface: 195.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.