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NCID-ZINC01726499

 MMsINC code: MMs02350207
Type: Neutral
Formula: C19H29NO2
SMILES:   O(C(=O)C(C(CC)C)c1ccccc1)C1CCN(CC1)CC
InChI:   InChI=1/C19H29NO2/c1-4-15(3)18(16-9-7-6-8-10-16)19(21)22-17-11-13-20(5-2)14-12-17/h6-10,15,17-18H,4-5,11-14H2,1-3H3/t15-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.446 g/mol  logS: -4.35299  SlogP: 3.8438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111036  Sterimol/B1: 2.23214  Sterimol/B2: 4.05731  Sterimol/B3: 4.54044
  Sterimol/B4: 7.93076  Sterimol/L: 16.4825 
 
 Surface and Volume Properties
  Accessible surface: 577.669  Positive charged surface: 419.727  Negative charged surface: 157.942  Volume: 326.5
  Hydrophobic surface: 498.107  Hydrophilic surface: 79.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02350208
NCID-ZINC01726499