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PUBCHEM-ZINC04127109

 MMsINC code: MMs03093138
Type: Neutral
Formula: C23H31N3O3
SMILES:   O(CCC)c1ccc(cc1)CNC(=O)CN1CCN(CC1)c1ccc(OC)cc1
InChI:   InChI=1/C23H31N3O3/c1-3-16-29-22-8-4-19(5-9-22)17-24-23(27)18-25-12-14-26(15-13-25)20-6-10-21(28-2)11-7-20/h4-11H,3,12-18H2,1-2H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.519 g/mol  logS: -3.92923  SlogP: 3.1888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185873  Sterimol/B1: 2.40835  Sterimol/B2: 3.43753  Sterimol/B3: 3.88655
  Sterimol/B4: 5.69984  Sterimol/L: 26.5964 
 
 Surface and Volume Properties
  Accessible surface: 749.775  Positive charged surface: 559.803  Negative charged surface: 189.972  Volume: 405.75
  Hydrophobic surface: 649.953  Hydrophilic surface: 99.822
 
 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


MMs03093139
PUBCHEM-ZINC04127109