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NIH-ZINC04400775

 MMsINC code: MMs02535510
Type: Neutral
Formula: C23H23N7O2
SMILES:   O1c2cc(ccc2OC1)CN1CCN(CC1)c1ncnc2n(nnc12)Cc1ccccc1
InChI:   InChI=1/C23H23N7O2/c1-2-4-17(5-3-1)14-30-23-21(26-27-30)22(24-15-25-23)29-10-8-28(9-11-29)13-18-6-7-19-20(12-18)32-16-31-19/h1-7,12,15H,8-11,13-14,16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.484 g/mol  logS: -4.49433  SlogP: 2.8533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563243  Sterimol/B1: 2.71182  Sterimol/B2: 4.21945  Sterimol/B3: 5.11924
  Sterimol/B4: 5.16672  Sterimol/L: 21.4556 
 
 Surface and Volume Properties
  Accessible surface: 710.843  Positive charged surface: 496.998  Negative charged surface: 213.845  Volume: 402.375
  Hydrophobic surface: 533.048  Hydrophilic surface: 177.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules


MMs02535511
NIH-ZINC04400775