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COMGENEX-ZINC04720301

 MMsINC code: MMs01155461
Type: Neutral
Formula: C21H28FN3O3
SMILES:   Fc1ccccc1CC=1NC(=O)C2=C(N=1)CCN(C2)CC(O)COC(C)(C)C
InChI:   InChI=1/C21H28FN3O3/c1-21(2,3)28-13-15(26)11-25-9-8-18-16(12-25)20(27)24-19(23-18)10-14-6-4-5-7-17(14)22/h4-7,15,26H,8-13H2,1-3H3,(H,23,24,27)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=81.8649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.471 g/mol  logS: -3.94972  SlogP: 2.03227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478956  Sterimol/B1: 2.43869  Sterimol/B2: 4.47007  Sterimol/B3: 4.686
  Sterimol/B4: 5.22466  Sterimol/L: 19.5253 
 
 Surface and Volume Properties
  Accessible surface: 685.258  Positive charged surface: 467.399  Negative charged surface: 217.859  Volume: 377.125
  Hydrophobic surface: 505.66  Hydrophilic surface: 179.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01155462
COMGENEX-ZINC04720301