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COMGENEX-ZINC04417401

 MMsINC code: MMs01137379
Type: Neutral
Formula: C21H32N4O3
SMILES:   O(CCNC(=O)c1cc(NC(=O)NC2CCCCC2)ccc1N1CCCC1)C
InChI:   InChI=1/C21H32N4O3/c1-28-14-11-22-20(26)18-15-17(9-10-19(18)25-12-5-6-13-25)24-21(27)23-16-7-3-2-4-8-16/h9-10,15-16H,2-8,11-14H2,1H3,(H,22,26)(H2,23,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.512 g/mol  logS: -3.66789  SlogP: 3.1172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556076  Sterimol/B1: 2.08938  Sterimol/B2: 3.36102  Sterimol/B3: 4.44472
  Sterimol/B4: 12.7799  Sterimol/L: 17.1238 
 
 Surface and Volume Properties
  Accessible surface: 717.876  Positive charged surface: 590.515  Negative charged surface: 127.362  Volume: 392.375
  Hydrophobic surface: 609.948  Hydrophilic surface: 107.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.