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CHEMBRIDGE-ZINC03275656

 MMsINC code: MMs00752938
Type: Neutral
Formula: C22H26N4O
SMILES:   O1CCN(CC1)Cc1nn(-c2ccc(cc2C)C)c(N)c1-c1ccccc1
InChI:   InChI=1/C22H26N4O/c1-16-8-9-20(17(2)14-16)26-22(23)21(18-6-4-3-5-7-18)19(24-26)15-25-10-12-27-13-11-25/h3-9,14H,10-13,15,23H2,1-2H3

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Potential Energy
Epot(MMFF94)=141.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.477 g/mol  logS: -4.94755  SlogP: 3.83694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142545  Sterimol/B1: 3.24249  Sterimol/B2: 5.20523  Sterimol/B3: 5.35218
  Sterimol/B4: 6.27038  Sterimol/L: 15.9389 
 
 Surface and Volume Properties
  Accessible surface: 652.35  Positive charged surface: 458.773  Negative charged surface: 193.577  Volume: 368.75
  Hydrophobic surface: 594.695  Hydrophilic surface: 57.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00752939
CHEMBRIDGE-ZINC03275656