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IBS-ZINC02197309

 MMsINC code: MMs01799273
Type: Neutral
Formula: C22H27N7O
SMILES:   O(C)c1ccc(N2CCN(CC2)Cc2nc(nc(n2)N)Nc2cc(ccc2)C)cc1
InChI:   InChI=1/C22H27N7O/c1-16-4-3-5-17(14-16)24-22-26-20(25-21(23)27-22)15-28-10-12-29(13-11-28)18-6-8-19(30-2)9-7-18/h3-9,14H,10-13,15H2,1-2H3,(H3,23,24,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.506 g/mol  logS: -5.09304  SlogP: 3.10302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844535  Sterimol/B1: 2.39598  Sterimol/B2: 2.9541  Sterimol/B3: 6.35772
  Sterimol/B4: 7.83371  Sterimol/L: 20.4578 
 
 Surface and Volume Properties
  Accessible surface: 706.888  Positive charged surface: 524.412  Negative charged surface: 182.476  Volume: 397.625
  Hydrophobic surface: 549.845  Hydrophilic surface: 157.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules


MMs01799274
IBS-ZINC02197309