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COMGENEX-ZINC06711045

 MMsINC code: MMs01191211
Type: Neutral
Formula: C23H27N3O4
SMILES:   O1CC(N(C(=O)c2cc(OC)ccc2)C12CCCCC2)C(=O)NCc1cccnc1
InChI:   InChI=1/C23H27N3O4/c1-29-19-9-5-8-18(13-19)22(28)26-20(16-30-23(26)10-3-2-4-11-23)21(27)25-15-17-7-6-12-24-14-17/h5-9,12-14,20H,2-4,10-11,15-16H2,1H3,(H,25,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=273.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.486 g/mol  logS: -3.97631  SlogP: 3.1744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880131  Sterimol/B1: 2.4762  Sterimol/B2: 3.16013  Sterimol/B3: 4.29046
  Sterimol/B4: 10.5249  Sterimol/L: 16.4457 
 
 Surface and Volume Properties
  Accessible surface: 630.038  Positive charged surface: 467.354  Negative charged surface: 162.684  Volume: 385.625
  Hydrophobic surface: 560.702  Hydrophilic surface: 69.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.