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COMGENEX-ZINC06712710

 MMsINC code: MMs01192038
Type: Neutral
Formula: C24H32FN3O2
SMILES:   Fc1ccc(cc1)C(=O)N(Cc1cc(NC(=O)CC)ccc1N(C)C)C(C(C)C)C
InChI:   InChI=1/C24H32FN3O2/c1-7-23(29)26-21-12-13-22(27(5)6)19(14-21)15-28(17(4)16(2)3)24(30)18-8-10-20(25)11-9-18/h8-14,16-17H,7,15H2,1-6H3,(H,26,29)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=532.15 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: 0.164288  Sterimol/B1: 3.19655  Sterimol/B2: 3.4434  Sterimol/B3: 6.04615
  Sterimol/B4: 8.412  Sterimol/L: 16.73 
 
 Surface and Volume Properties
  Accessible surface: 659.422  Positive charged surface: 450.583  Negative charged surface: 208.838  Volume: 409.125
  Hydrophobic surface: 529.215  Hydrophilic surface: 130.207
 
 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.