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COMGENEX-ZINC04420170

 MMsINC code: MMs01137893
Type: Neutral
Formula: C22H28N4O2
SMILES:   O=C(NCc1cccnc1)c1cc(NC(=O)C2CCCCC2)ccc1N(C)C
InChI:   InChI=1/C22H28N4O2/c1-26(2)20-11-10-18(25-21(27)17-8-4-3-5-9-17)13-19(20)22(28)24-15-16-7-6-12-23-14-16/h6-7,10-14,17H,3-5,8-9,15H2,1-2H3,(H,24,28)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.492 g/mol  logS: -4.02479  SlogP: 3.8628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595194  Sterimol/B1: 2.18586  Sterimol/B2: 2.44107  Sterimol/B3: 4.77664
  Sterimol/B4: 12.4659  Sterimol/L: 15.6077 
 
 Surface and Volume Properties
  Accessible surface: 697.097  Positive charged surface: 541.145  Negative charged surface: 155.951  Volume: 384.125
  Hydrophobic surface: 612.044  Hydrophilic surface: 85.053
 
 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.