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COMGENEX-ZINC06695971

 MMsINC code: MMs01187696
Type: Neutral
Formula: C22H20N4O2
SMILES:   o1cccc1-c1nc(NCCNC(=O)c2ccc(cc2)C)c2c(n1)cccc2
InChI:   InChI=1/C22H20N4O2/c1-15-8-10-16(11-9-15)22(27)24-13-12-23-20-17-5-2-3-6-18(17)25-21(26-20)19-7-4-14-28-19/h2-11,14H,12-13H2,1H3,(H,24,27)(H,23,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.428 g/mol  logS: -6.90964  SlogP: 4.04012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00397103  Sterimol/B1: 2.37748  Sterimol/B2: 2.5121  Sterimol/B3: 6.011
  Sterimol/B4: 7.27702  Sterimol/L: 19.4209 
 
 Surface and Volume Properties
  Accessible surface: 686.439  Positive charged surface: 390.923  Negative charged surface: 289.923  Volume: 362.375
  Hydrophobic surface: 587.877  Hydrophilic surface: 98.562
 
 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.