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NCID-ZINC04537022

 MMsINC code: MMs02390511
Type: Neutral
Formula: C20H29NO2
SMILES:   O1C2C(CCCC2)C(CCN(CC)CC)(c2ccccc2)C1=O
InChI:   InChI=1/C20H29NO2/c1-3-21(4-2)15-14-20(16-10-6-5-7-11-16)17-12-8-9-13-18(17)23-19(20)22/h5-7,10-11,17-18H,3-4,8-9,12-15H2,1-2H3/t17-,18+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.457 g/mol  logS: -3.82582  SlogP: 3.7719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128394  Sterimol/B1: 3.23116  Sterimol/B2: 4.68439  Sterimol/B3: 4.98508
  Sterimol/B4: 6.66068  Sterimol/L: 14.0976 
 
 Surface and Volume Properties
  Accessible surface: 558.626  Positive charged surface: 403.472  Negative charged surface: 155.154  Volume: 332.75
  Hydrophobic surface: 477.065  Hydrophilic surface: 81.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02390512
NCID-ZINC04537022