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PUBCHEM-ZINC01842864

 MMsINC code: MMs02822334
Type: Neutral
Formula: C20H27NO2
SMILES:   O(CCNC(Cc1ccccc1)C)c1ccc(cc1)C(O)CC
InChI:   InChI=1/C20H27NO2/c1-3-20(22)18-9-11-19(12-10-18)23-14-13-21-16(2)15-17-7-5-4-6-8-17/h4-12,16,20-22H,3,13-15H2,1-2H3/t16-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.441 g/mol  logS: -3.65878  SlogP: 3.82507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528362  Sterimol/B1: 2.58093  Sterimol/B2: 4.31504  Sterimol/B3: 5.38034
  Sterimol/B4: 5.59443  Sterimol/L: 16.9418 
 
 Surface and Volume Properties
  Accessible surface: 613.706  Positive charged surface: 405.379  Negative charged surface: 208.327  Volume: 337.875
  Hydrophobic surface: 528.926  Hydrophilic surface: 84.78
 
 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


MMs02822335
PUBCHEM-ZINC01842864