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COMGENEX-ZINC05074802

 MMsINC code: MMs01173450
Type: Neutral
Formula: C22H25FN4OS
SMILES:   s1nc(nc1N(C(C)C)CCC(=O)Nc1ccc(cc1)C)Cc1ccc(F)cc1
InChI:   InChI=1/C22H25FN4OS/c1-15(2)27(13-12-21(28)24-19-10-4-16(3)5-11-19)22-25-20(26-29-22)14-17-6-8-18(23)9-7-17/h4-11,15H,12-14H2,1-3H3,(H,24,28)

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Potential Energy
Epot(MMFF94)=95.8328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.533 g/mol  logS: -6.18692  SlogP: 4.81999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703148  Sterimol/B1: 3.67772  Sterimol/B2: 4.02612  Sterimol/B3: 4.66525
  Sterimol/B4: 9.22951  Sterimol/L: 18.8233 
 
 Surface and Volume Properties
  Accessible surface: 720.657  Positive charged surface: 453.422  Negative charged surface: 267.235  Volume: 394.125
  Hydrophobic surface: 608.43  Hydrophilic surface: 112.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.