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CHEMBRIDGE-ZINC02837533

 MMsINC code: MMs00723244
Type: Neutral
Formula: C22H26N4
SMILES:   n1nc(nnc1-c1ccc(cc1)CCCC)-c1ccc(cc1)CCCC
InChI:   InChI=1/C22H26N4/c1-3-5-7-17-9-13-19(14-10-17)21-23-25-22(26-24-21)20-15-11-18(12-16-20)8-6-4-2/h9-16H,3-8H2,1-2H3

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Potential Energy
Epot(MMFF94)=95.1546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.478 g/mol  logS: -9.21276  SlogP: 5.28574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201944  Sterimol/B1: 2.05392  Sterimol/B2: 3.6246  Sterimol/B3: 3.63447
  Sterimol/B4: 4.65512  Sterimol/L: 25.0367 
 
 Surface and Volume Properties
  Accessible surface: 689.976  Positive charged surface: 426.924  Negative charged surface: 252.695  Volume: 368.125
  Hydrophobic surface: 569.841  Hydrophilic surface: 120.135
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.