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IBS-ZINC05047360

 MMsINC code: MMs01917580
Type: Neutral
Formula: C20H24N4O2
SMILES:   O(C)c1cccc(-c2nc(NCCCN(C)C)c3c(n2)cccc3)c1O
InChI:   InChI=1/C20H24N4O2/c1-24(2)13-7-12-21-19-14-8-4-5-10-16(14)22-20(23-19)15-9-6-11-17(26-3)18(15)25/h4-6,8-11,25H,7,12-13H2,1-3H3,(H,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.438 g/mol  logS: -4.71589  SlogP: 3.3746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01797  Sterimol/B1: 2.32345  Sterimol/B2: 3.94581  Sterimol/B3: 4.77154
  Sterimol/B4: 8.44652  Sterimol/L: 18.5181 
 
 Surface and Volume Properties
  Accessible surface: 648.439  Positive charged surface: 486.931  Negative charged surface: 150.433  Volume: 352.5
  Hydrophobic surface: 562.226  Hydrophilic surface: 86.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01917581
IBS-ZINC05047360