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COMGENEX-ZINC04378447

 MMsINC code: MMs01134350
Type: Neutral
Formula: C21H25FN2O2
SMILES:   Fc1ccc(cc1)C(=O)NC(C(CC)C)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C21H25FN2O2/c1-4-14(2)19(24-20(25)17-10-12-18(22)13-11-17)21(26)23-15(3)16-8-6-5-7-9-16/h5-15,19H,4H2,1-3H3,(H,23,26)(H,24,25)/t14-,15+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.441 g/mol  logS: -5.33964  SlogP: 3.9431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132507  Sterimol/B1: 2.47577  Sterimol/B2: 3.44441  Sterimol/B3: 5.96624
  Sterimol/B4: 6.23779  Sterimol/L: 18.1462 
 
 Surface and Volume Properties
  Accessible surface: 620.346  Positive charged surface: 347.104  Negative charged surface: 273.242  Volume: 355.5
  Hydrophobic surface: 524.82  Hydrophilic surface: 95.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.