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COMGENEX-ZINC06869317

 MMsINC code: MMs01217739
Type: Neutral
Formula: C24H26N2O5
SMILES:   O1CC(N(C(=O)c2cc(ccc2)C)C12CCN(CC2)C(=O)c1ccccc1C)C(O)=O
InChI:   InChI=1/C24H26N2O5/c1-16-6-5-8-18(14-16)21(27)26-20(23(29)30)15-31-24(26)10-12-25(13-11-24)22(28)19-9-4-3-7-17(19)2/h3-9,14,20H,10-13,15H2,1-2H3,(H,29,30)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=277.167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.481 g/mol  logS: -5.103  SlogP: 2.86154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111585  Sterimol/B1: 2.08925  Sterimol/B2: 3.10336  Sterimol/B3: 4.87806
  Sterimol/B4: 9.64612  Sterimol/L: 16.0999 
 
 Surface and Volume Properties
  Accessible surface: 642.413  Positive charged surface: 404.626  Negative charged surface: 237.788  Volume: 389.875
  Hydrophobic surface: 545.181  Hydrophilic surface: 97.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01217740
COMGENEX-ZINC06869317