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ASINEX-ZINC01349606

 MMsINC code: MMs00242599
Type: Ionized
Formula: C22H27N6O2+
SMILES:   O1c2cc(ccc2OC1)Cn1nnnc1C([NH+]1CCN(CC1)c1ccccc1)CC
InChI:   InChI=1/C22H26N6O2/c1-2-19(27-12-10-26(11-13-27)18-6-4-3-5-7-18)22-23-24-25-28(22)15-17-8-9-20-21(14-17)30-16-29-20/h3-9,14,19H,2,10-13,15-16H2,1H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.498 g/mol  logS: -3.03092  SlogP: 1.6682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221871  Sterimol/B1: 1.969  Sterimol/B2: 2.46241  Sterimol/B3: 7.59364
  Sterimol/B4: 9.70897  Sterimol/L: 14.6454 
 
 Surface and Volume Properties
  Accessible surface: 658.309  Positive charged surface: 420.935  Negative charged surface: 203.225  Volume: 398.625
  Hydrophobic surface: 530.031  Hydrophilic surface: 128.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00242598
ASINEX-ZINC01349606