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NCID-ZINC01667073

 MMsINC code: MMs02303223
Type: Neutral
Formula: C22H29NO2
SMILES:   Oc1ccc(cc1)CCC1N(C)C(CCC1)CCc1ccc(O)cc1
InChI:   InChI=1/C22H29NO2/c1-23-19(11-5-17-7-13-21(24)14-8-17)3-2-4-20(23)12-6-18-9-15-22(25)16-10-18/h7-10,13-16,19-20,24-25H,2-6,11-12H2,1H3/t19-,20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.479 g/mol  logS: -3.58096  SlogP: 4.51604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053625  Sterimol/B1: 2.72021  Sterimol/B2: 2.78671  Sterimol/B3: 4.46788
  Sterimol/B4: 6.75353  Sterimol/L: 20.8205 
 
 Surface and Volume Properties
  Accessible surface: 646.483  Positive charged surface: 439.736  Negative charged surface: 206.748  Volume: 356.375
  Hydrophobic surface: 542.084  Hydrophilic surface: 104.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02303224
NCID-ZINC01667073