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PUBCHEM-ZINC03696985

 MMsINC code: MMs03046653
Type: Neutral
Formula: C20H17IN4
SMILES:   Ic1cc(ccc1)-c1nn(c2NCCCCc12)-c1ccccc1C#N
InChI:   InChI=1/C20H17IN4/c21-16-8-5-7-14(12-16)19-17-9-3-4-11-23-20(17)25(24-19)18-10-2-1-6-15(18)13-22/h1-2,5-8,10,12,23H,3-4,9,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.288 g/mol  logS: -5.97155  SlogP: 4.76375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504855  Sterimol/B1: 3.33468  Sterimol/B2: 3.8218  Sterimol/B3: 4.19211
  Sterimol/B4: 7.93774  Sterimol/L: 16.2229 
 
 Surface and Volume Properties
  Accessible surface: 590.118  Positive charged surface: 300.99  Negative charged surface: 289.128  Volume: 345.625
  Hydrophobic surface: 503.156  Hydrophilic surface: 86.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.