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COMGENEX-ZINC06712610

 MMsINC code: MMs01191975
Type: Neutral
Formula: C23H31FN4O3
SMILES:   Fc1cc(ccc1)C(=O)N(Cc1cc(NC(=O)NC(C)C)ccc1N(C)C)CCOC
InChI:   InChI=1/C23H31FN4O3/c1-16(2)25-23(30)26-20-9-10-21(27(3)4)18(14-20)15-28(11-12-31-5)22(29)17-7-6-8-19(24)13-17/h6-10,13-14,16H,11-12,15H2,1-5H3,(H2,25,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.524 g/mol  logS: -4.25568  SlogP: 3.9768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144154  Sterimol/B1: 4.85111  Sterimol/B2: 5.32422  Sterimol/B3: 5.50571
  Sterimol/B4: 6.07307  Sterimol/L: 17.849 
 
 Surface and Volume Properties
  Accessible surface: 720.617  Positive charged surface: 540.55  Negative charged surface: 180.067  Volume: 421.875
  Hydrophobic surface: 602.615  Hydrophilic surface: 118.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.