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COMGENEX-ZINC04379049

 MMsINC code: MMs01134777
Type: Neutral
Formula: C25H30FN3O
SMILES:   Fc1cc(ccc1)Cn1cccc1CN(CCCCC)C(=O)NCc1ccccc1
InChI:   InChI=1/C25H30FN3O/c1-2-3-7-15-29(25(30)27-18-21-10-5-4-6-11-21)20-24-14-9-16-28(24)19-22-12-8-13-23(26)17-22/h4-6,8-14,16-17H,2-3,7,15,18-20H2,1H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.6777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.533 g/mol  logS: -5.14659  SlogP: 6.3767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915251  Sterimol/B1: 2.35397  Sterimol/B2: 4.12677  Sterimol/B3: 4.73325
  Sterimol/B4: 10.0348  Sterimol/L: 19.1378 
 
 Surface and Volume Properties
  Accessible surface: 743.478  Positive charged surface: 458.276  Negative charged surface: 285.202  Volume: 419.75
  Hydrophobic surface: 658.498  Hydrophilic surface: 84.98
 
 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.