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ASINEX-ZINC02734940

 MMsINC code: MMs00277055
Type: Neutral
Formula: C22H27N3O2
SMILES:   O(C)c1c(cccc1OC)CN1CCN(CC1)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H27N3O2/c1-26-21-9-5-6-17(22(21)27-2)15-24-10-12-25(13-11-24)16-18-14-23-20-8-4-3-7-19(18)20/h3-9,14,23H,10-13,15-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.477 g/mol  logS: -3.46162  SlogP: 4.0357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11031  Sterimol/B1: 3.23459  Sterimol/B2: 3.43554  Sterimol/B3: 5.2744
  Sterimol/B4: 5.88863  Sterimol/L: 18.3684 
 
 Surface and Volume Properties
  Accessible surface: 641.387  Positive charged surface: 481.99  Negative charged surface: 154.867  Volume: 373.625
  Hydrophobic surface: 573.851  Hydrophilic surface: 67.536
 
 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


MMs00277056
ASINEX-ZINC02734940