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MAYBRIDGE-ZINC04335101

 MMsINC code: MMs02168122
Type: Neutral
Formula: C22H22N6O
SMILES:   O=C(Nc1n(ncc1C#N)-c1ccccc1)CN1CCN(CC1)c1ccccc1
InChI:   InChI=1/C22H22N6O/c23-15-18-16-24-28(20-9-5-2-6-10-20)22(18)25-21(29)17-26-11-13-27(14-12-26)19-7-3-1-4-8-19/h1-10,16H,11-14,17H2,(H,25,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=222.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.459 g/mol  logS: -4.17155  SlogP: 2.50468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697341  Sterimol/B1: 2.37019  Sterimol/B2: 3.5274  Sterimol/B3: 4.67457
  Sterimol/B4: 8.09669  Sterimol/L: 19.4164 
 
 Surface and Volume Properties
  Accessible surface: 666.705  Positive charged surface: 427.212  Negative charged surface: 239.493  Volume: 376
  Hydrophobic surface: 563.151  Hydrophilic surface: 103.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02168123
MAYBRIDGE-ZINC04335101