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NCID-ZINC05811653

 MMsINC code: MMs02500968
Type: Neutral
Formula: C22H29NO4
SMILES:   O(C)c1cc(ccc1OC)CCC1N(CCc2c1cc(OC)c(OC)c2)C
InChI:   InChI=1/C22H29NO4/c1-23-11-10-16-13-21(26-4)22(27-5)14-17(16)18(23)8-6-15-7-9-19(24-2)20(12-15)25-3/h7,9,12-14,18H,6,8,10-11H2,1-5H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.477 g/mol  logS: -3.67286  SlogP: 3.97824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977319  Sterimol/B1: 2.38858  Sterimol/B2: 3.36086  Sterimol/B3: 4.89583
  Sterimol/B4: 9.89733  Sterimol/L: 17.3105 
 
 Surface and Volume Properties
  Accessible surface: 636.039  Positive charged surface: 531.541  Negative charged surface: 104.498  Volume: 377.75
  Hydrophobic surface: 601.209  Hydrophilic surface: 34.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02500969
NCID-ZINC05811653