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PUBCHEM-ZINC05285373

 MMsINC code: MMs03233090
Type: Neutral
Formula: C20H24N4O
SMILES:   Oc1ccc(cc1)\C=N\c1nc2c(n1CCN(CC)CC)cccc2
InChI:   InChI=1/C20H24N4O/c1-3-23(4-2)13-14-24-19-8-6-5-7-18(19)22-20(24)21-15-16-9-11-17(25)12-10-16/h5-12,15,25H,3-4,13-14H2,1-2H3/b21-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.439 g/mol  logS: -4.41543  SlogP: 4.1007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656748  Sterimol/B1: 2.24138  Sterimol/B2: 2.27181  Sterimol/B3: 4.90703
  Sterimol/B4: 11.0588  Sterimol/L: 15.4176 
 
 Surface and Volume Properties
  Accessible surface: 630.529  Positive charged surface: 419.485  Negative charged surface: 211.044  Volume: 347.25
  Hydrophobic surface: 491.838  Hydrophilic surface: 138.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03233091
PUBCHEM-ZINC05285373