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PUBCHEM-ZINC05888905

 MMsINC code: MMs03430634
Type: Neutral
Formula: C21H24N4O2
SMILES:   O(CCCc1ccccc1)c1ccc(cc1OC)Cc1cnc(nc1N)N
InChI:   InChI=1/C21H24N4O2/c1-26-19-13-16(12-17-14-24-21(23)25-20(17)22)9-10-18(19)27-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,13-14H,5,8,11-12H2,1H3,(H4,22,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.449 g/mol  logS: -4.57733  SlogP: 3.25194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756382  Sterimol/B1: 2.28699  Sterimol/B2: 3.5329  Sterimol/B3: 4.90672
  Sterimol/B4: 8.50391  Sterimol/L: 19.8561 
 
 Surface and Volume Properties
  Accessible surface: 677.317  Positive charged surface: 488.525  Negative charged surface: 188.792  Volume: 363.125
  Hydrophobic surface: 499.714  Hydrophilic surface: 177.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.