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COMGENEX-ZINC06833343

 MMsINC code: MMs01212639
Type: Tautomer
Formula: C22H33N3O3
SMILES:   O1CC(N(C(=O)c2ccccc2C)C12CCC(CC2)C)C(=O)NCCN(C)C
InChI:   InChI=1/C22H33N3O3/c1-16-9-11-22(12-10-16)25(21(27)18-8-6-5-7-17(18)2)19(15-28-22)20(26)23-13-14-24(3)4/h5-8,16,19H,9-15H2,1-4H3,(H,23,26)/t16-,19-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.524 g/mol  logS: -4.3032  SlogP: 2.42022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754554  Sterimol/B1: 2.49752  Sterimol/B2: 2.54816  Sterimol/B3: 5.20225
  Sterimol/B4: 8.14712  Sterimol/L: 18.2692 
 
 Surface and Volume Properties
  Accessible surface: 632.323  Positive charged surface: 500.008  Negative charged surface: 132.315  Volume: 394.25
  Hydrophobic surface: 569.104  Hydrophilic surface: 63.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01212638
COMGENEX-ZINC06833343