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ENAMINE-ZINC03164253

 MMsINC code: MMs01292018
Type: Neutral
Formula: C22H21N3O
SMILES:   o1c2ncnc(NCC(C)C)c2c(c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C22H21N3O/c1-15(2)13-23-21-19-18(16-9-5-3-6-10-16)20(17-11-7-4-8-12-17)26-22(19)25-14-24-21/h3-12,14-15H,13H2,1-2H3,(H,23,24,25)

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Potential Energy
Epot(MMFF94)=64.3625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.43 g/mol  logS: -8.1576  SlogP: 5.6247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07818  Sterimol/B1: 3.31012  Sterimol/B2: 3.7706  Sterimol/B3: 5.4576
  Sterimol/B4: 7.14659  Sterimol/L: 16.1246 
 
 Surface and Volume Properties
  Accessible surface: 596.867  Positive charged surface: 402.521  Negative charged surface: 190.026  Volume: 349.875
  Hydrophobic surface: 465.621  Hydrophilic surface: 131.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.