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COMGENEX-ZINC06712606

 MMsINC code: MMs01191973
Type: Neutral
Formula: C24H30FN3O3
SMILES:   Fc1cc(ccc1)C(=O)N(Cc1cc(NC(=O)C2CCC2)ccc1N(C)C)CCOC
InChI:   InChI=1/C24H30FN3O3/c1-27(2)22-11-10-21(26-23(29)17-6-4-7-17)15-19(22)16-28(12-13-31-3)24(30)18-8-5-9-20(25)14-18/h5,8-11,14-15,17H,4,6-7,12-13,16H2,1-3H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=197.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.52 g/mol  logS: -4.58412  SlogP: 4.1855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115105  Sterimol/B1: 2.14258  Sterimol/B2: 2.96357  Sterimol/B3: 6.62246
  Sterimol/B4: 8.90524  Sterimol/L: 18.2877 
 
 Surface and Volume Properties
  Accessible surface: 695.487  Positive charged surface: 397.991  Negative charged surface: 129.276  Volume: 419
  Hydrophobic surface: 643.354  Hydrophilic surface: 52.133
 
 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.