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CHEMDIV-ZINC06737585

 MMsINC code: MMs01005833
Type: Neutral
Formula: C20H24N4O
SMILES:   O=C(Nc1cc(C)c(cc1)C)CCc1nc2cccnc2n1CCC
InChI:   InChI=1/C20H24N4O/c1-4-12-24-18(23-17-6-5-11-21-20(17)24)9-10-19(25)22-16-8-7-14(2)15(3)13-16/h5-8,11,13H,4,9-10,12H2,1-3H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.439 g/mol  logS: -4.89953  SlogP: 4.29581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326102  Sterimol/B1: 2.28937  Sterimol/B2: 2.75695  Sterimol/B3: 3.86865
  Sterimol/B4: 8.99979  Sterimol/L: 18.8164 
 
 Surface and Volume Properties
  Accessible surface: 643.127  Positive charged surface: 438.487  Negative charged surface: 204.639  Volume: 344
  Hydrophobic surface: 547.532  Hydrophilic surface: 95.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.