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PUBCHEM-ZINC03633468

 MMsINC code: MMs03028500
Type: Neutral
Formula: C21H26N4O3
SMILES:   o1nc(OCC)c2c1cc(OCCC1CCN(CC1)c1nnc(cc1)C)cc2
InChI:   InChI=1/C21H26N4O3/c1-3-26-21-18-6-5-17(14-19(18)28-24-21)27-13-10-16-8-11-25(12-9-16)20-7-4-15(2)22-23-20/h4-7,14,16H,3,8-13H2,1-2H3

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Potential Energy
Epot(MMFF94)=119.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.464 g/mol  logS: -4.5287  SlogP: 4.01042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186865  Sterimol/B1: 2.17213  Sterimol/B2: 2.70943  Sterimol/B3: 3.79426
  Sterimol/B4: 7.72111  Sterimol/L: 23.2924 
 
 Surface and Volume Properties
  Accessible surface: 698.161  Positive charged surface: 466.895  Negative charged surface: 225.564  Volume: 373.375
  Hydrophobic surface: 584.841  Hydrophilic surface: 113.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.