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ENAMINE-ZINC06623605

 MMsINC code: MMs01687239
Type: Ionized
Formula: C22H27N4O+
SMILES:   O=C1NC(=Nc2c1cccc2)C([NH+]1CCN(CC1)c1cccc(C)c1C)C
InChI:   InChI=1/C22H26N4O/c1-15-7-6-10-20(16(15)2)26-13-11-25(12-14-26)17(3)21-23-19-9-5-4-8-18(19)22(27)24-21/h4-10,17H,11-14H2,1-3H3,(H,23,24,27)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.485 g/mol  logS: -4.89714  SlogP: 1.87044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794256  Sterimol/B1: 2.47141  Sterimol/B2: 5.02056  Sterimol/B3: 5.72694
  Sterimol/B4: 5.77161  Sterimol/L: 17.981 
 
 Surface and Volume Properties
  Accessible surface: 632.669  Positive charged surface: 417.547  Negative charged surface: 215.122  Volume: 374.125
  Hydrophobic surface: 524.931  Hydrophilic surface: 107.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs01687238
ENAMINE-ZINC06623605