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COMGENEX-ZINC06834092

 MMsINC code: MMs01213289
Type: Neutral
Formula: C22H26N2O3
SMILES:   O(C)c1cc(ccc1)C(CC(=O)NCCCOC)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H26N2O3/c1-26-12-6-11-23-22(25)14-19(16-7-5-8-17(13-16)27-2)20-15-24-21-10-4-3-9-18(20)21/h3-5,7-10,13,15,19,24H,6,11-12,14H2,1-2H3,(H,23,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.461 g/mol  logS: -3.80155  SlogP: 3.8512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909733  Sterimol/B1: 3.53389  Sterimol/B2: 4.01509  Sterimol/B3: 4.47791
  Sterimol/B4: 9.10401  Sterimol/L: 19.5992 
 
 Surface and Volume Properties
  Accessible surface: 685.531  Positive charged surface: 503.863  Negative charged surface: 179.528  Volume: 371.5
  Hydrophobic surface: 598.352  Hydrophilic surface: 87.179
 
 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.