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COMGENEX-ZINC04420875

 MMsINC code: MMs01138148
Type: Neutral
Formula: C20H27N5O2
SMILES:   O=C(N(CCCCC)CCC(=O)NCCc1ncccc1)c1nccnc1
InChI:   InChI=1/C20H27N5O2/c1-2-3-6-14-25(20(27)18-16-21-12-13-23-18)15-9-19(26)24-11-8-17-7-4-5-10-22-17/h4-5,7,10,12-13,16H,2-3,6,8-9,11,14-15H2,1H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.469 g/mol  logS: -1.39972  SlogP: 2.25297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424397  Sterimol/B1: 2.34853  Sterimol/B2: 3.33485  Sterimol/B3: 3.71164
  Sterimol/B4: 10.4703  Sterimol/L: 20.0464 
 
 Surface and Volume Properties
  Accessible surface: 696.122  Positive charged surface: 527.018  Negative charged surface: 169.104  Volume: 374.125
  Hydrophobic surface: 574.201  Hydrophilic surface: 121.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.