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CHEMDIV-ZINC00715705

 MMsINC code: MMs00857925
Type: Neutral
Formula: C23H19N5
SMILES:   n1nc(-n2nnc3cc(C)c(cc23)C)c2c(cccc2)c1-c1ccc(cc1)C
InChI:   InChI=1/C23H19N5/c1-14-8-10-17(11-9-14)22-18-6-4-5-7-19(18)23(26-25-22)28-21-13-16(3)15(2)12-20(21)24-27-28/h4-13H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.44 g/mol  logS: -7.61529  SlogP: 4.95596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276737  Sterimol/B1: 2.93625  Sterimol/B2: 3.23312  Sterimol/B3: 3.2466
  Sterimol/B4: 8.23674  Sterimol/L: 18.6904 
 
 Surface and Volume Properties
  Accessible surface: 627.386  Positive charged surface: 319.528  Negative charged surface: 295.878  Volume: 355.375
  Hydrophobic surface: 537.967  Hydrophilic surface: 89.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.