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CHEMDIV-ZINC06794974

 MMsINC code: MMs01024968
Type: Neutral
Formula: C25H28N6
SMILES:   n12nc(nc1N=C(C=C2N1CCN(CC1)c1cccc(C)c1C)C)-c1ccc(cc1)C
InChI:   InChI=1/C25H28N6/c1-17-8-10-21(11-9-17)24-27-25-26-19(3)16-23(31(25)28-24)30-14-12-29(13-15-30)22-7-5-6-18(2)20(22)4/h5-11,16H,12-15H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=219.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.541 g/mol  logS: -7.28075  SlogP: 4.59696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620309  Sterimol/B1: 2.24746  Sterimol/B2: 3.8694  Sterimol/B3: 4.90955
  Sterimol/B4: 11.9449  Sterimol/L: 18.8356 
 
 Surface and Volume Properties
  Accessible surface: 720.564  Positive charged surface: 477.695  Negative charged surface: 242.869  Volume: 416.75
  Hydrophobic surface: 636.456  Hydrophilic surface: 84.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.