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COMGENEX-ZINC06723992

 MMsINC code: MMs01194732
Type: Neutral
Formula: C21H26FN3O2
SMILES:   Fc1cc(ccc1)C(=O)N(Cc1cc(N)ccc1N(C)C)CC1OCCC1
InChI:   InChI=1/C21H26FN3O2/c1-24(2)20-9-8-18(23)12-16(20)13-25(14-19-7-4-10-27-19)21(26)15-5-3-6-17(22)11-15/h3,5-6,8-9,11-12,19H,4,7,10,13-14,23H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.456 g/mol  logS: -3.83121  SlogP: 3.5617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174832  Sterimol/B1: 2.11732  Sterimol/B2: 5.87599  Sterimol/B3: 5.92931
  Sterimol/B4: 6.76047  Sterimol/L: 12.7678 
 
 Surface and Volume Properties
  Accessible surface: 602.027  Positive charged surface: 433.08  Negative charged surface: 168.948  Volume: 360.25
  Hydrophobic surface: 516.468  Hydrophilic surface: 85.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.