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IBS-ZINC01419204

 MMsINC code: MMs01767710
Type: Ionized
Formula: C23H28N7O2+
SMILES:   O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)Cc1nc(nc(n1)N)Nc1cc(ccc1)C
InChI:   InChI=1/C23H27N7O2/c1-16-3-2-4-18(11-16)25-23-27-21(26-22(24)28-23)14-30-9-7-29(8-10-30)13-17-5-6-19-20(12-17)32-15-31-19/h2-6,11-12H,7-10,13-15H2,1H3,(H3,24,25,26,27,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.524 g/mol  logS: -4.91741  SlogP: 1.66802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112625  Sterimol/B1: 4.12989  Sterimol/B2: 4.98804  Sterimol/B3: 5.94136
  Sterimol/B4: 8.20406  Sterimol/L: 19.3124 
 
 Surface and Volume Properties
  Accessible surface: 756.46  Positive charged surface: 557.76  Negative charged surface: 198.699  Volume: 420.625
  Hydrophobic surface: 544.054  Hydrophilic surface: 212.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01767709
IBS-ZINC01419204