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PUBCHEM-ZINC03759378

 MMsINC code: MMs03072883
Type: Neutral
Formula: C21H24F2N2O2
SMILES:   Fc1cc(F)ccc1C(N1CCC(CC1)C(O)=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C21H24F2N2O2/c1-24(2)17-6-3-14(4-7-17)20(18-8-5-16(22)13-19(18)23)25-11-9-15(10-12-25)21(26)27/h3-8,13,15,20H,9-12H2,1-2H3,(H,26,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.431 g/mol  logS: -3.8463  SlogP: 4.0123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142996  Sterimol/B1: 3.26835  Sterimol/B2: 4.46474  Sterimol/B3: 4.83745
  Sterimol/B4: 8.49395  Sterimol/L: 16.0023 
 
 Surface and Volume Properties
  Accessible surface: 615.374  Positive charged surface: 423.726  Negative charged surface: 191.649  Volume: 354.375
  Hydrophobic surface: 524.044  Hydrophilic surface: 91.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.