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COMGENEX-ZINC06833428

 MMsINC code: MMs01212745
Type: Tautomer
Formula: C20H28FN3O3
SMILES:   Fc1cc(ccc1)C(=O)N1C(COC12CCCCC2)C(=O)NCCN(C)C
InChI:   InChI=1/C20H28FN3O3/c1-23(2)12-11-22-18(25)17-14-27-20(9-4-3-5-10-20)24(17)19(26)15-7-6-8-16(21)13-15/h6-8,13,17H,3-5,9-12,14H2,1-2H3,(H,22,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=231.046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.46 g/mol  logS: -3.60904  SlogP: 2.0049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825407  Sterimol/B1: 3.51484  Sterimol/B2: 3.77739  Sterimol/B3: 4.10286
  Sterimol/B4: 7.35271  Sterimol/L: 16.4244 
 
 Surface and Volume Properties
  Accessible surface: 588.678  Positive charged surface: 447.514  Negative charged surface: 141.164  Volume: 357
  Hydrophobic surface: 548.362  Hydrophilic surface: 40.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01212744
COMGENEX-ZINC06833428