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NCID-ZINC06041264

 MMsINC code: MMs02519473
Type: Neutral
Formula: C23H28ClN9O
SMILES:   Clc1nc2c(nc1NCc1ccccc1)nc(nc2N1CCCC1)N1CCN(CC1)CC(=O)N
InChI:   InChI=1/C23H28ClN9O/c24-19-21(26-14-16-6-2-1-3-7-16)28-20-18(27-19)22(32-8-4-5-9-32)30-23(29-20)33-12-10-31(11-13-33)15-17(25)34/h1-3,6-7H,4-5,8-15H2,(H2,25,34)(H,26,28,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=222.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.992 g/mol  logS: -5.39066  SlogP: 2.1592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440864  Sterimol/B1: 3.49926  Sterimol/B2: 3.54112  Sterimol/B3: 3.66346
  Sterimol/B4: 10.5879  Sterimol/L: 20.7571 
 
 Surface and Volume Properties
  Accessible surface: 787.654  Positive charged surface: 552.874  Negative charged surface: 234.779  Volume: 443.75
  Hydrophobic surface: 577.726  Hydrophilic surface: 209.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs02519474
NCID-ZINC06041264