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CHEMBRIDGE-ZINC05027717

 MMsINC code: MMs00828695
Type: Neutral
Formula: C22H29NO2
SMILES:   O(c1ccc(cc1OCC)CNC(C)c1ccccc1)C1CCCC1
InChI:   InChI=1/C22H29NO2/c1-3-24-22-15-18(13-14-21(22)25-20-11-7-8-12-20)16-23-17(2)19-9-5-4-6-10-19/h4-6,9-10,13-15,17,20,23H,3,7-8,11-12,16H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.479 g/mol  logS: -4.60438  SlogP: 5.6194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994125  Sterimol/B1: 2.29329  Sterimol/B2: 4.17844  Sterimol/B3: 4.75486
  Sterimol/B4: 9.56649  Sterimol/L: 18.3095 
 
 Surface and Volume Properties
  Accessible surface: 685.309  Positive charged surface: 479.031  Negative charged surface: 206.278  Volume: 366.625
  Hydrophobic surface: 619.581  Hydrophilic surface: 65.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00828696
CHEMBRIDGE-ZINC05027717