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COMGENEX-ZINC06712918

 MMsINC code: MMs01192163
Type: Neutral
Formula: C23H26N2O3
SMILES:   O1c2cc(ccc2OC1)C(CC(=O)NCC(C)C)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C23H26N2O3/c1-15(2)12-24-23(26)11-18(16-8-9-21-22(10-16)28-14-27-21)19-13-25(3)20-7-5-4-6-17(19)20/h4-10,13,15,18H,11-12,14H2,1-3H3,(H,24,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.472 g/mol  logS: -3.98662  SlogP: 4.5604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18278  Sterimol/B1: 3.69871  Sterimol/B2: 4.14641  Sterimol/B3: 5.78021
  Sterimol/B4: 8.5547  Sterimol/L: 17.3698 
 
 Surface and Volume Properties
  Accessible surface: 682.736  Positive charged surface: 474.089  Negative charged surface: 205.678  Volume: 379.375
  Hydrophobic surface: 554.969  Hydrophilic surface: 127.767
 
 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.