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COMGENEX-ZINC06739492

 MMsINC code: MMs01198371
Type: Neutral
Formula: C22H24N2O2
SMILES:   O(C)c1cc(ccc1)C(CC(=O)N1CCCC1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H24N2O2/c1-26-17-8-6-7-16(13-17)19(14-22(25)24-11-4-5-12-24)20-15-23-21-10-3-2-9-18(20)21/h2-3,6-10,13,15,19,23H,4-5,11-12,14H2,1H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.446 g/mol  logS: -3.90353  SlogP: 4.3209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185724  Sterimol/B1: 2.18968  Sterimol/B2: 3.64866  Sterimol/B3: 5.22552
  Sterimol/B4: 10.71  Sterimol/L: 15.7835 
 
 Surface and Volume Properties
  Accessible surface: 635.828  Positive charged surface: 445.997  Negative charged surface: 185.544  Volume: 353.25
  Hydrophobic surface: 564.456  Hydrophilic surface: 71.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.