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PUBCHEM-ZINC06079658

 MMsINC code: MMs03532225
Type: Neutral
Formula: C20H22N4
SMILES:   n1cccc(C)c1C(N1CCNCC1)c1cc2c(nc1)cccc2
InChI:   InChI=1/C20H22N4/c1-15-5-4-8-22-19(15)20(24-11-9-21-10-12-24)17-13-16-6-2-3-7-18(16)23-14-17/h2-8,13-14,20-21H,9-12H2,1H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.424 g/mol  logS: -2.5838  SlogP: 3.02832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202294  Sterimol/B1: 2.09843  Sterimol/B2: 3.51814  Sterimol/B3: 6.61522
  Sterimol/B4: 8.4082  Sterimol/L: 14.4532 
 
 Surface and Volume Properties
  Accessible surface: 562.788  Positive charged surface: 398.855  Negative charged surface: 158.946  Volume: 323.625
  Hydrophobic surface: 508.792  Hydrophilic surface: 53.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03532226
PUBCHEM-ZINC06079658