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COMGENEX-ZINC06722134

 MMsINC code: MMs01192788
Type: Neutral
Formula: C25H34FN3O2
SMILES:   Fc1ccc(cc1)C(=O)N(Cc1cc(NC(=O)CC(C)C)ccc1N(C)C)C(CC)C
InChI:   InChI=1/C25H34FN3O2/c1-7-18(4)29(25(31)19-8-10-21(26)11-9-19)16-20-15-22(12-13-23(20)28(5)6)27-24(30)14-17(2)3/h8-13,15,17-18H,7,14,16H2,1-6H3,(H,27,30)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=407.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.564 g/mol  logS: -5.71316  SlogP: 5.5836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161741  Sterimol/B1: 2.99779  Sterimol/B2: 4.01532  Sterimol/B3: 6.20362
  Sterimol/B4: 8.144  Sterimol/L: 16.1953 
 
 Surface and Volume Properties
  Accessible surface: 670.347  Positive charged surface: 470.093  Negative charged surface: 200.254  Volume: 423.25
  Hydrophobic surface: 546.303  Hydrophilic surface: 124.044
 
 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.