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COMGENEX-ZINC06769790

 MMsINC code: MMs01203140
Type: Tautomer
Formula: C22H32N2O3
SMILES:   O1c2cc(ccc2OC1)CN(C(=O)C1CCCCC1)CC1N(CCC1)CC
InChI:   InChI=1/C22H32N2O3/c1-2-23-12-6-9-19(23)15-24(22(25)18-7-4-3-5-8-18)14-17-10-11-20-21(13-17)27-16-26-20/h10-11,13,18-19H,2-9,12,14-16H2,1H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.509 g/mol  logS: -4.01212  SlogP: 4.0749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23359  Sterimol/B1: 2.20285  Sterimol/B2: 4.15938  Sterimol/B3: 6.2797
  Sterimol/B4: 7.06769  Sterimol/L: 15.6391 
 
 Surface and Volume Properties
  Accessible surface: 574.969  Positive charged surface: 432.922  Negative charged surface: 142.047  Volume: 374.75
  Hydrophobic surface: 479.625  Hydrophilic surface: 95.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01203139
COMGENEX-ZINC06769790