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CHEMDIV-ZINC03655825

 MMsINC code: MMs00914958
Type: Tautomer
Formula: C24H24N4
SMILES:   n12c(nc3c1cccc3)-c1c(N(CC)C2c2ccc(N(C)C)cc2)cccc1
InChI:   InChI=1/C24H24N4/c1-4-27-21-11-7-5-9-19(21)23-25-20-10-6-8-12-22(20)28(23)24(27)17-13-15-18(16-14-17)26(2)3/h5-16,24H,4H2,1-3H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.484 g/mol  logS: -6.36375  SlogP: 5.2516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107434  Sterimol/B1: 2.30227  Sterimol/B2: 2.48546  Sterimol/B3: 5.60269
  Sterimol/B4: 10.2403  Sterimol/L: 16.3612 
 
 Surface and Volume Properties
  Accessible surface: 617.732  Positive charged surface: 422.796  Negative charged surface: 194.937  Volume: 371.125
  Hydrophobic surface: 571.465  Hydrophilic surface: 46.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00914957
CHEMDIV-ZINC03655825