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COMGENEX-ZINC00746857

 MMsINC code: MMs01127201
Type: Neutral
Formula: C22H28N4O2
SMILES:   O=C(NCc1cccnc1)c1cc(NC(=O)CC(C)C)ccc1N1CCCC1
InChI:   InChI=1/C22H28N4O2/c1-16(2)12-21(27)25-18-7-8-20(26-10-3-4-11-26)19(13-18)22(28)24-15-17-6-5-9-23-14-17/h5-9,13-14,16H,3-4,10-12,15H2,1-2H3,(H,24,28)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.492 g/mol  logS: -3.96222  SlogP: 3.8628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802474  Sterimol/B1: 2.68608  Sterimol/B2: 3.34106  Sterimol/B3: 3.97319
  Sterimol/B4: 9.98112  Sterimol/L: 16.5926 
 
 Surface and Volume Properties
  Accessible surface: 698.669  Positive charged surface: 524.518  Negative charged surface: 174.152  Volume: 384.5
  Hydrophobic surface: 561.547  Hydrophilic surface: 137.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.