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COMGENEX-ZINC04382524

 MMsINC code: MMs01135907
Type: Neutral
Formula: C22H25ClFN3O
SMILES:   ClC=1C=Cc2n(C=1)c(cn2)C(CC(=O)NCCCCCC)c1ccccc1F
InChI:   InChI=1/C22H25ClFN3O/c1-2-3-4-7-12-25-22(28)13-18(17-8-5-6-9-19(17)24)20-14-26-21-11-10-16(23)15-27(20)21/h5-6,8-11,14-15,18H,2-4,7,12-13H2,1H3,(H,25,28)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=48.1058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.913 g/mol  logS: -5.70107  SlogP: 5.4136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652638  Sterimol/B1: 3.49201  Sterimol/B2: 4.02326  Sterimol/B3: 5.49569
  Sterimol/B4: 7.30306  Sterimol/L: 20.9117 
 
 Surface and Volume Properties
  Accessible surface: 703.096  Positive charged surface: 422.737  Negative charged surface: 280.359  Volume: 384.625
  Hydrophobic surface: 625.244  Hydrophilic surface: 77.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.