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COMGENEX-ZINC00749155

 MMsINC code: MMs01127481
Type: Neutral
Formula: C22H29N5O2
SMILES:   O=C(NCc1cccnc1)c1cc(NC(=O)NC(C)(C)C)ccc1N1CCCC1
InChI:   InChI=1/C22H29N5O2/c1-22(2,3)26-21(29)25-17-8-9-19(27-11-4-5-12-27)18(13-17)20(28)24-15-16-7-6-10-23-14-16/h6-10,13-14H,4-5,11-12,15H2,1-3H3,(H,24,28)(H2,25,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.507 g/mol  logS: -3.5455  SlogP: 3.7982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757508  Sterimol/B1: 3.38349  Sterimol/B2: 3.88967  Sterimol/B3: 4.80919
  Sterimol/B4: 8.07499  Sterimol/L: 16.5241 
 
 Surface and Volume Properties
  Accessible surface: 695.866  Positive charged surface: 521.611  Negative charged surface: 174.256  Volume: 394.625
  Hydrophobic surface: 534.154  Hydrophilic surface: 161.712
 
 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.