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CHEMDIV-ZINC06808854

MMsINC code: MMs01036370

Type: Neutral
Formula: C21H26N4O
SMILES:   O=C(NC(C)(C)C)CC=1C(=Nc2n(nc(C)c2-c2ccccc2)C=1C)C
InChI:   InChI=1/C21H26N4O/c1-13-17(12-18(26)23-21(4,5)6)15(3)25-20(22-13)19(14(2)24-25)16-10-8-7-9-11-16/h7-11H,12H2,1-6H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=105.385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.466 g/mol  logS: -5.00224  SlogP: 4.50032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929923  Sterimol/B1: 2.17415  Sterimol/B2: 2.40607  Sterimol/B3: 5.57203
  Sterimol/B4: 7.46326  Sterimol/L: 17.4461 
 
 Surface and Volume Properties
  Accessible surface: 643.935  Positive charged surface: 408.462  Negative charged surface: 235.473  Volume: 362.75
  Hydrophobic surface: 546.146  Hydrophilic surface: 97.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.