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COMGENEX-ZINC06776058

 MMsINC code: MMs01208266
Type: Neutral
Formula: C23H25FN4OS
SMILES:   s1cccc1C(=O)N1CCN(CC1)c1nc(nc(CC)c1Cc1ccccc1F)C
InChI:   InChI=1/C23H25FN4OS/c1-3-20-18(15-17-7-4-5-8-19(17)24)22(26-16(2)25-20)27-10-12-28(13-11-27)23(29)21-9-6-14-30-21/h4-9,14H,3,10-13,15H2,1-2H3

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Potential Energy
Epot(MMFF94)=146.574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.544 g/mol  logS: -4.92176  SlogP: 4.10116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150178  Sterimol/B1: 3.66533  Sterimol/B2: 5.30847  Sterimol/B3: 6.10469
  Sterimol/B4: 6.30713  Sterimol/L: 16.9044 
 
 Surface and Volume Properties
  Accessible surface: 657.85  Positive charged surface: 418.856  Negative charged surface: 238.995  Volume: 398.875
  Hydrophobic surface: 578.486  Hydrophilic surface: 79.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.