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ENAMINE-ZINC05072438

 MMsINC code: MMs01583504
Type: Neutral
Formula: C22H21N7O
SMILES:   O1CCN(CC1)c1ccc(cc1)\C=N\Nc1nnc(c2c1cccc2)-c1[nH]ccn1
InChI:   InChI=1/C22H21N7O/c1-2-4-19-18(3-1)20(22-23-9-10-24-22)26-28-21(19)27-25-15-16-5-7-17(8-6-16)29-11-13-30-14-12-29/h1-10,15H,11-14H2,(H,23,24)(H,27,28)/b25-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=200.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.458 g/mol  logS: -5.4083  SlogP: 3.3025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00776461  Sterimol/B1: 2.94306  Sterimol/B2: 3.13206  Sterimol/B3: 3.44463
  Sterimol/B4: 8.74162  Sterimol/L: 20.5919 
 
 Surface and Volume Properties
  Accessible surface: 694.293  Positive charged surface: 467.697  Negative charged surface: 215.525  Volume: 377.875
  Hydrophobic surface: 527.867  Hydrophilic surface: 166.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.