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IBS-ZINC05112205

 MMsINC code: MMs01923262
Type: Tautomer
Formula: C22H30N4
SMILES:   n1c2c(n(CCN(CC)CC)c1NCc1ccc(cc1)CC)cccc2
InChI:   InChI=1/C22H30N4/c1-4-18-11-13-19(14-12-18)17-23-22-24-20-9-7-8-10-21(20)26(22)16-15-25(5-2)6-3/h7-14H,4-6,15-17H2,1-3H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.51 g/mol  logS: -5.40614  SlogP: 5.08537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778888  Sterimol/B1: 3.70005  Sterimol/B2: 3.96598  Sterimol/B3: 6.31086
  Sterimol/B4: 6.87229  Sterimol/L: 17.8135 
 
 Surface and Volume Properties
  Accessible surface: 686.862  Positive charged surface: 473.182  Negative charged surface: 213.681  Volume: 380.625
  Hydrophobic surface: 584.822  Hydrophilic surface: 102.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Parent related molecule:


MMs01923261
IBS-ZINC05112205