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COMGENEX-ZINC04782461

 MMsINC code: MMs01160861
Type: Neutral
Formula: C24H28FN3O
SMILES:   Fc1cc(ccc1)Cn1cccc1CN(CCCC)C(=O)Nc1cc(ccc1)C
InChI:   InChI=1/C24H28FN3O/c1-3-4-13-28(24(29)26-22-11-5-8-19(2)15-22)18-23-12-7-14-27(23)17-20-9-6-10-21(25)16-20/h5-12,14-16H,3-4,13,17-18H2,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.506 g/mol  logS: -5.16125  SlogP: 6.35092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938328  Sterimol/B1: 2.39469  Sterimol/B2: 3.84948  Sterimol/B3: 5.31115
  Sterimol/B4: 10.8643  Sterimol/L: 18.6492 
 
 Surface and Volume Properties
  Accessible surface: 708.908  Positive charged surface: 422.787  Negative charged surface: 286.121  Volume: 399.875
  Hydrophobic surface: 632.676  Hydrophilic surface: 76.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.