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IFLAB-ZINC04272740

 MMsINC code: MMs02033199
Type: Neutral
Formula: C20H26N6O
SMILES:   O1C(CN(CC1C)c1nc(Nc2ccc(cc2C)C)c2c(n1)n(nc2)C)C
InChI:   InChI=1/C20H26N6O/c1-12-6-7-17(13(2)8-12)22-18-16-9-21-25(5)19(16)24-20(23-18)26-10-14(3)27-15(4)11-26/h6-9,14-15H,10-11H2,1-5H3,(H,22,23,24)/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.469 g/mol  logS: -5.26999  SlogP: 3.69654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656593  Sterimol/B1: 2.63687  Sterimol/B2: 3.88344  Sterimol/B3: 4.84197
  Sterimol/B4: 8.65585  Sterimol/L: 14.2629 
 
 Surface and Volume Properties
  Accessible surface: 631.227  Positive charged surface: 468.766  Negative charged surface: 156.904  Volume: 363.5
  Hydrophobic surface: 527.114  Hydrophilic surface: 104.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.