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COMGENEX-ZINC06722745

 MMsINC code: MMs01193399
Type: Neutral
Formula: C24H32FN3O2
SMILES:   Fc1cc(ccc1)C(=O)N(Cc1cc(NC(=O)CC)ccc1N(C)C)C(C(C)C)C
InChI:   InChI=1/C24H32FN3O2/c1-7-23(29)26-21-11-12-22(27(5)6)19(14-21)15-28(17(4)16(2)3)24(30)18-9-8-10-20(25)13-18/h8-14,16-17H,7,15H2,1-6H3,(H,26,29)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=346.235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.537 g/mol  logS: -4.88449  SlogP: 5.1935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.347825  Sterimol/B1: 3.50761  Sterimol/B2: 4.20889  Sterimol/B3: 6.98773
  Sterimol/B4: 9.39372  Sterimol/L: 15.3596 
 
 Surface and Volume Properties
  Accessible surface: 676.087  Positive charged surface: 469.518  Negative charged surface: 206.569  Volume: 407.75
  Hydrophobic surface: 564.202  Hydrophilic surface: 111.885
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.