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COMGENEX-ZINC04706836

 MMsINC code: MMs01153185
Type: Neutral
Formula: C21H28N4O2
SMILES:   O=C(N(CCc1ccccc1)CCC(=O)NCCCCC)c1nccnc1
InChI:   InChI=1/C21H28N4O2/c1-2-3-7-12-24-20(26)11-16-25(15-10-18-8-5-4-6-9-18)21(27)19-17-22-13-14-23-19/h4-6,8-9,13-14,17H,2-3,7,10-12,15-16H2,1H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.481 g/mol  logS: -2.50494  SlogP: 2.85797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293655  Sterimol/B1: 2.91415  Sterimol/B2: 3.36558  Sterimol/B3: 4.30529
  Sterimol/B4: 9.24341  Sterimol/L: 20.5228 
 
 Surface and Volume Properties
  Accessible surface: 698.988  Positive charged surface: 508.181  Negative charged surface: 190.807  Volume: 378.75
  Hydrophobic surface: 585.831  Hydrophilic surface: 113.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.