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COMGENEX-ZINC06773505

 MMsINC code: MMs01205421
Type: Neutral
Formula: C24H26N2O5
SMILES:   O1CC(N(C(=O)c2ccccc2)C12CCN(CC2)C(=O)c1ccc(cc1)CC)C(O)=O
InChI:   InChI=1/C24H26N2O5/c1-2-17-8-10-19(11-9-17)21(27)25-14-12-24(13-15-25)26(20(16-31-24)23(29)30)22(28)18-6-4-3-5-7-18/h3-11,20H,2,12-16H2,1H3,(H,29,30)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=285.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.481 g/mol  logS: -5.1443  SlogP: 2.80707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104459  Sterimol/B1: 3.49459  Sterimol/B2: 4.31911  Sterimol/B3: 5.31583
  Sterimol/B4: 6.69197  Sterimol/L: 17.6712 
 
 Surface and Volume Properties
  Accessible surface: 642.575  Positive charged surface: 410.048  Negative charged surface: 232.526  Volume: 388.75
  Hydrophobic surface: 514.926  Hydrophilic surface: 127.649
 
 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


MMs01205422
COMGENEX-ZINC06773505