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COMGENEX-ZINC06712016

 MMsINC code: MMs01191660
Type: Neutral
Formula: C24H32FN3O3
SMILES:   Fc1cc(ccc1)C(=O)N(Cc1cc(NC(=O)CC(C)C)ccc1N(C)C)CCOC
InChI:   InChI=1/C24H32FN3O3/c1-17(2)13-23(29)26-21-9-10-22(27(3)4)19(15-21)16-28(11-12-31-5)24(30)18-7-6-8-20(25)14-18/h6-10,14-15,17H,11-13,16H2,1-5H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.536 g/mol  logS: -4.99961  SlogP: 4.4315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102525  Sterimol/B1: 3.50991  Sterimol/B2: 5.59962  Sterimol/B3: 5.78088
  Sterimol/B4: 6.44324  Sterimol/L: 19.4876 
 
 Surface and Volume Properties
  Accessible surface: 726.442  Positive charged surface: 547.14  Negative charged surface: 179.302  Volume: 426.125
  Hydrophobic surface: 632.896  Hydrophilic surface: 93.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.