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COMGENEX-ZINC06838601

 MMsINC code: MMs01216578
Type: Neutral
Formula: C22H27N3O2
SMILES:   O(C)c1ccc(cc1)C(CC(=O)NCCN(C)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H27N3O2/c1-25(2)13-12-23-22(26)14-19(16-8-10-17(27-3)11-9-16)20-15-24-21-7-5-4-6-18(20)21/h4-11,15,19,24H,12-14H2,1-3H3,(H,23,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.477 g/mol  logS: -3.35503  SlogP: 3.3763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100785  Sterimol/B1: 3.36853  Sterimol/B2: 3.46949  Sterimol/B3: 5.20873
  Sterimol/B4: 9.67791  Sterimol/L: 18.7407 
 
 Surface and Volume Properties
  Accessible surface: 678.295  Positive charged surface: 509.447  Negative charged surface: 166.458  Volume: 375.5
  Hydrophobic surface: 594.461  Hydrophilic surface: 83.834
 
 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


MMs01216579
COMGENEX-ZINC06838601