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CHEMDIV-ZINC04873614

 MMsINC code: MMs00959089
Type: Neutral
Formula: C25H30N6
SMILES:   n12nc3nc(nc(c3c1N=C(C=C2C)C)-c1ccc(cc1)C(C)C)N1CCCCCC1
InChI:   InChI=1/C25H30N6/c1-16(2)19-9-11-20(12-10-19)22-21-23(29-31-18(4)15-17(3)26-24(21)31)28-25(27-22)30-13-7-5-6-8-14-30/h9-12,15-16H,5-8,13-14H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.557 g/mol  logS: -8.11541  SlogP: 5.9639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421898  Sterimol/B1: 3.10258  Sterimol/B2: 3.54271  Sterimol/B3: 5.44016
  Sterimol/B4: 8.88144  Sterimol/L: 17.0207 
 
 Surface and Volume Properties
  Accessible surface: 702.718  Positive charged surface: 480.05  Negative charged surface: 213.785  Volume: 420.75
  Hydrophobic surface: 592.993  Hydrophilic surface: 109.725
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.