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CHEMDIV-ZINC06811643

 MMsINC code: MMs01039379
Type: Neutral
Formula: C22H29NO2
SMILES:   O(CC)c1ccc(cc1)C(O)(C(CN1CCCC1)c1ccccc1)C
InChI:   InChI=1/C22H29NO2/c1-3-25-20-13-11-19(12-14-20)22(2,24)21(17-23-15-7-8-16-23)18-9-5-4-6-10-18/h4-6,9-14,21,24H,3,7-8,15-17H2,1-2H3/t21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.73 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.479 g/mol  logS: -4.0149  SlogP: 4.4839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129979  Sterimol/B1: 2.91162  Sterimol/B2: 4.94865  Sterimol/B3: 5.42309
  Sterimol/B4: 6.08358  Sterimol/L: 17.3064 
 
 Surface and Volume Properties
  Accessible surface: 613.043  Positive charged surface: 439.349  Negative charged surface: 173.695  Volume: 358
  Hydrophobic surface: 540.913  Hydrophilic surface: 72.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01039380
CHEMDIV-ZINC06811643