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COMGENEX-ZINC00699172

 MMsINC code: MMs01125157
Type: Neutral
Formula: C21H25FN2O4
SMILES:   Fc1ccc(NC(=O)CCN(C(=O)c2cc(oc2C)C)CC2OCCC2)cc1
InChI:   InChI=1/C21H25FN2O4/c1-14-12-19(15(2)28-14)21(26)24(13-18-4-3-11-27-18)10-9-20(25)23-17-7-5-16(22)6-8-17/h5-8,12,18H,3-4,9-11,13H2,1-2H3,(H,23,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.439 g/mol  logS: -4.5188  SlogP: 3.68554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12007  Sterimol/B1: 2.41263  Sterimol/B2: 2.57101  Sterimol/B3: 6.63083
  Sterimol/B4: 8.8904  Sterimol/L: 18.6811 
 
 Surface and Volume Properties
  Accessible surface: 681.135  Positive charged surface: 434.801  Negative charged surface: 246.334  Volume: 371.125
  Hydrophobic surface: 602.639  Hydrophilic surface: 78.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.