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COMGENEX-ZINC06835241

 MMsINC code: MMs01214098
Type: Tautomer
Formula: C22H30FN3O3
SMILES:   Fc1ccccc1C(=O)N1C(COC12CCC(CC2)C)C(=O)N1CCN(CC1)C
InChI:   InChI=1/C22H30FN3O3/c1-16-7-9-22(10-8-16)26(20(27)17-5-3-4-6-18(17)23)19(15-29-22)21(28)25-13-11-24(2)12-14-25/h3-6,16,19H,7-15H2,1-2H3/t16-,19-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=398.898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.498 g/mol  logS: -4.16711  SlogP: 2.3471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624388  Sterimol/B1: 2.43854  Sterimol/B2: 3.51319  Sterimol/B3: 4.05088
  Sterimol/B4: 9.33562  Sterimol/L: 16.7427 
 
 Surface and Volume Properties
  Accessible surface: 619.827  Positive charged surface: 465.571  Negative charged surface: 154.256  Volume: 378.625
  Hydrophobic surface: 556.307  Hydrophilic surface: 63.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01214097
COMGENEX-ZINC06835241