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COMGENEX-ZINC04379373

 MMsINC code: MMs01135020
Type: Neutral
Formula: C22H32N4O4
SMILES:   O=C1N(CN(C12CCN(CC2)C(=O)COC)c1ccccc1)CC(=O)NC(CC)C
InChI:   InChI=1/C22H32N4O4/c1-4-17(2)23-19(27)14-25-16-26(18-8-6-5-7-9-18)22(21(25)29)10-12-24(13-11-22)20(28)15-30-3/h5-9,17H,4,10-16H2,1-3H3,(H,23,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.522 g/mol  logS: -3.02357  SlogP: 1.215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629148  Sterimol/B1: 3.02221  Sterimol/B2: 4.28469  Sterimol/B3: 6.42751
  Sterimol/B4: 7.13345  Sterimol/L: 19.353 
 
 Surface and Volume Properties
  Accessible surface: 705.115  Positive charged surface: 511.961  Negative charged surface: 193.153  Volume: 408.625
  Hydrophobic surface: 564.619  Hydrophilic surface: 140.496
 
 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: no related molecules available.