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COMGENEX-ZINC04458652

 MMsINC code: MMs01140232
Type: Neutral
Formula: C26H30FN3O
SMILES:   Fc1ccc(cc1)Cn1cccc1CN(Cc1ccccc1)C(=O)NC1CCCCC1
InChI:   InChI=1/C26H30FN3O/c27-23-15-13-22(14-16-23)18-29-17-7-12-25(29)20-30(19-21-8-3-1-4-9-21)26(31)28-24-10-5-2-6-11-24/h1,3-4,7-9,12-17,24H,2,5-6,10-11,18-20H2,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.544 g/mol  logS: -5.05831  SlogP: 6.5192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744584  Sterimol/B1: 2.48502  Sterimol/B2: 3.4061  Sterimol/B3: 4.60262
  Sterimol/B4: 10.6735  Sterimol/L: 18.035 
 
 Surface and Volume Properties
  Accessible surface: 711.25  Positive charged surface: 432.968  Negative charged surface: 278.282  Volume: 424.375
  Hydrophobic surface: 655.823  Hydrophilic surface: 55.427
 
 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.