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PUBCHEM-ZINC05328552

 MMsINC code: MMs03240674
Type: Neutral
Formula: C23H25N5
SMILES:   n1n(nc2c1cccc2)C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C23H25N5/c1-26(2)19-13-9-17(10-14-19)23(18-11-15-20(16-12-18)27(3)4)28-24-21-7-5-6-8-22(21)25-28/h5-16,23H,1-4H3

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Potential Energy
Epot(MMFF94)=169.654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.488 g/mol  logS: -4.44129  SlogP: 4.2965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198141  Sterimol/B1: 2.16147  Sterimol/B2: 3.17113  Sterimol/B3: 6.24174
  Sterimol/B4: 11.0147  Sterimol/L: 16.0414 
 
 Surface and Volume Properties
  Accessible surface: 672.891  Positive charged surface: 487.836  Negative charged surface: 185.055  Volume: 380.875
  Hydrophobic surface: 637.946  Hydrophilic surface: 34.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.