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COMGENEX-ZINC06689918

 MMsINC code: MMs01185107
Type: Neutral
Formula: C19H22F3N3O
SMILES:   FC(F)(F)c1ccccc1Cn1ccnc1CN(C(=O)C(C)C)CC=C
InChI:   InChI=1/C19H22F3N3O/c1-4-10-25(18(26)14(2)3)13-17-23-9-11-24(17)12-15-7-5-6-8-16(15)19(20,21)22/h4-9,11,14H,1,10,12-13H2,2-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.399 g/mol  logS: -3.48665  SlogP: 4.9651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107444  Sterimol/B1: 2.31807  Sterimol/B2: 2.46032  Sterimol/B3: 6.06198
  Sterimol/B4: 8.65226  Sterimol/L: 14.7726 
 
 Surface and Volume Properties
  Accessible surface: 602.103  Positive charged surface: 348.621  Negative charged surface: 253.482  Volume: 341.625
  Hydrophobic surface: 393.659  Hydrophilic surface: 208.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.