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CHEMDIV-ZINC03044823

 MMsINC code: MMs00907396
Type: Neutral
Formula: C22H24N4O
SMILES:   O=C(NCC1N(CCC1)CC)c1cc(nc2c1cccc2)-c1cccnc1
InChI:   InChI=1/C22H24N4O/c1-2-26-12-6-8-17(26)15-24-22(27)19-13-21(16-7-5-11-23-14-16)25-20-10-4-3-9-18(19)20/h3-5,7,9-11,13-14,17H,2,6,8,12,15H2,1H3,(H,24,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.461 g/mol  logS: -4.03407  SlogP: 3.5109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271396  Sterimol/B1: 2.44343  Sterimol/B2: 4.25441  Sterimol/B3: 5.91432
  Sterimol/B4: 7.94454  Sterimol/L: 16.6016 
 
 Surface and Volume Properties
  Accessible surface: 644.585  Positive charged surface: 436.378  Negative charged surface: 195.729  Volume: 361.125
  Hydrophobic surface: 552.451  Hydrophilic surface: 92.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00907397
CHEMDIV-ZINC03044823