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ENAMINE-ZINC04304596

 MMsINC code: MMs01538194
Type: Neutral
Formula: C23H26N4O
SMILES:   O=C(NC12CC3CC(C1)CC(C2)C3)Nc1ccc(N=Nc2ccccc2)cc1
InChI:   InChI=1/C23H26N4O/c28-22(25-23-13-16-10-17(14-23)12-18(11-16)15-23)24-19-6-8-21(9-7-19)27-26-20-4-2-1-3-5-20/h1-9,16-18H,10-15H2,(H2,24,25,28)/b27-26+/t16-,17+,18-,23-

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Potential Energy
Epot(MMFF94)=82.1856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.488 g/mol  logS: -6.14747  SlogP: 6.1923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330672  Sterimol/B1: 3.34574  Sterimol/B2: 3.87317  Sterimol/B3: 3.87752
  Sterimol/B4: 5.60404  Sterimol/L: 20.8042 
 
 Surface and Volume Properties
  Accessible surface: 656.179  Positive charged surface: 443.099  Negative charged surface: 213.08  Volume: 368.5
  Hydrophobic surface: 607.166  Hydrophilic surface: 49.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.