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LOPAC-ZINC00602192

 MMsINC code: MMs02125423
Type: Neutral
Formula: C19H26N6O
SMILES:   OCC(Nc1nc(NCc2ccccc2)c2ncn(c2n1)C(C)C)CC
InChI:   InChI=1/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.458 g/mol  logS: -4.62063  SlogP: 3.564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134571  Sterimol/B1: 2.04568  Sterimol/B2: 2.45585  Sterimol/B3: 6.48019
  Sterimol/B4: 10.2935  Sterimol/L: 16.3472 
 
 Surface and Volume Properties
  Accessible surface: 666.077  Positive charged surface: 472.1  Negative charged surface: 193.977  Volume: 355.875
  Hydrophobic surface: 478.034  Hydrophilic surface: 188.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.