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CHEMDIV-ZINC04597985

 MMsINC code: MMs00938848
Type: Neutral
Formula: C22H34N4O2
SMILES:   O=C(NC(CC(C)C)C(=O)N1CCN(CC1)c1ncccc1)C1CCCCC1
InChI:   InChI=1/C22H34N4O2/c1-17(2)16-19(24-21(27)18-8-4-3-5-9-18)22(28)26-14-12-25(13-15-26)20-10-6-7-11-23-20/h6-7,10-11,17-19H,3-5,8-9,12-16H2,1-2H3,(H,24,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.54 g/mol  logS: -4.16734  SlogP: 2.8414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624439  Sterimol/B1: 2.33974  Sterimol/B2: 2.43699  Sterimol/B3: 5.51389
  Sterimol/B4: 7.77468  Sterimol/L: 20.3175 
 
 Surface and Volume Properties
  Accessible surface: 675.206  Positive charged surface: 516.561  Negative charged surface: 158.645  Volume: 396.875
  Hydrophobic surface: 574.736  Hydrophilic surface: 100.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.