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COMGENEX-ZINC06713952

 MMsINC code: MMs01192592
Type: Neutral
Formula: C23H28N2O3
SMILES:   O(C)c1ccc(cc1)C(CC(=O)NCCCOC)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C23H28N2O3/c1-25-16-21(19-7-4-5-8-22(19)25)20(15-23(26)24-13-6-14-27-2)17-9-11-18(28-3)12-10-17/h4-5,7-12,16,20H,6,13-15H2,1-3H3,(H,24,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.488 g/mol  logS: -3.69556  SlogP: 4.2208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126429  Sterimol/B1: 2.01768  Sterimol/B2: 4.62919  Sterimol/B3: 7.45855
  Sterimol/B4: 8.23124  Sterimol/L: 19.8067 
 
 Surface and Volume Properties
  Accessible surface: 715.816  Positive charged surface: 547.446  Negative charged surface: 165.824  Volume: 389.75
  Hydrophobic surface: 657.469  Hydrophilic surface: 58.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.