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COMGENEX-ZINC04505914

 MMsINC code: MMs01142628
Type: Neutral
Formula: C22H28N4O3
SMILES:   O1CCCC1CN(C(=O)c1ncc(nc1)C)CCC(=O)NCCc1ccccc1
InChI:   InChI=1/C22H28N4O3/c1-17-14-25-20(15-24-17)22(28)26(16-19-8-5-13-29-19)12-10-21(27)23-11-9-18-6-3-2-4-7-18/h2-4,6-7,14-15,19H,5,8-13,16H2,1H3,(H,23,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.491 g/mol  logS: -1.95393  SlogP: 2.15519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358914  Sterimol/B1: 2.22487  Sterimol/B2: 2.70217  Sterimol/B3: 4.29298
  Sterimol/B4: 8.99613  Sterimol/L: 21.4745 
 
 Surface and Volume Properties
  Accessible surface: 721.561  Positive charged surface: 520.893  Negative charged surface: 200.668  Volume: 394.625
  Hydrophobic surface: 620.564  Hydrophilic surface: 100.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.