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COMGENEX-ZINC06736417

 MMsINC code: MMs01198311
Type: Neutral
Formula: C22H26N2O3
SMILES:   O(C)c1cc(ccc1OC)C(CC(=O)NCCC)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H26N2O3/c1-4-11-23-22(25)13-17(15-9-10-20(26-2)21(12-15)27-3)18-14-24-19-8-6-5-7-16(18)19/h5-10,12,14,17,24H,4,11,13H2,1-3H3,(H,23,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.461 g/mol  logS: -4.0365  SlogP: 4.2333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197474  Sterimol/B1: 2.72142  Sterimol/B2: 4.86756  Sterimol/B3: 5.33483
  Sterimol/B4: 9.81045  Sterimol/L: 17.5314 
 
 Surface and Volume Properties
  Accessible surface: 671.451  Positive charged surface: 493.163  Negative charged surface: 175.04  Volume: 367.375
  Hydrophobic surface: 561.572  Hydrophilic surface: 109.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.