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COMGENEX-ZINC04874697

MMsINC code: MMs01164829

Type: Neutral
Formula: C23H29FN2O4
SMILES:   Fc1cc(ccc1)C(=O)N(C(CC)C)CC(=O)N(CC1OCCC1)Cc1occc1
InChI:   InChI=1/C23H29FN2O4/c1-3-17(2)26(23(28)18-7-4-8-19(24)13-18)16-22(27)25(14-20-9-5-11-29-20)15-21-10-6-12-30-21/h4-5,7-9,11,13,17,21H,3,6,10,12,14-16H2,1-2H3/t17-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=129.744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.493 g/mol  logS: -4.85726  SlogP: 4.1336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144644  Sterimol/B1: 3.42942  Sterimol/B2: 4.16815  Sterimol/B3: 4.56659
  Sterimol/B4: 10.177  Sterimol/L: 15.5184 
 
 Surface and Volume Properties
  Accessible surface: 662.133  Positive charged surface: 399.568  Negative charged surface: 262.565  Volume: 403.25
  Hydrophobic surface: 579.526  Hydrophilic surface: 82.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.