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COMGENEX-ZINC06771247

 MMsINC code: MMs01204215
Type: Neutral
Formula: C23H33N3O4
SMILES:   O1CC(N(C(=O)c2ccccc2C)C12CCN(CC2)C(=O)C(C)C)C(=O)NCCC
InChI:   InChI=1/C23H33N3O4/c1-5-12-24-20(27)19-15-30-23(10-13-25(14-11-23)21(28)16(2)3)26(19)22(29)18-9-7-6-8-17(18)4/h6-9,16,19H,5,10-15H2,1-4H3,(H,24,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=199.943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.534 g/mol  logS: -3.97779  SlogP: 2.33692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107476  Sterimol/B1: 2.56161  Sterimol/B2: 5.40277  Sterimol/B3: 5.50262
  Sterimol/B4: 5.6083  Sterimol/L: 18.322 
 
 Surface and Volume Properties
  Accessible surface: 649.111  Positive charged surface: 468.695  Negative charged surface: 180.416  Volume: 406.375
  Hydrophobic surface: 529.587  Hydrophilic surface: 119.524
 
 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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Ions/Tautomers related molecules: no related molecules available.