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PUBCHEM-ZINC06247948

 MMsINC code: MMs03637610
Type: Neutral
Formula: C19H22N2O3
SMILES:   O(C)c1ccc(cc1)C(N1CCCC1C(O)=O)Cc1ncccc1
InChI:   InChI=1/C19H22N2O3/c1-24-16-9-7-14(8-10-16)18(13-15-5-2-3-11-20-15)21-12-4-6-17(21)19(22)23/h2-3,5,7-11,17-18H,4,6,12-13H2,1H3,(H,22,23)/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.396 g/mol  logS: -2.57908  SlogP: 3.01847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191419  Sterimol/B1: 3.70529  Sterimol/B2: 3.80203  Sterimol/B3: 4.83512
  Sterimol/B4: 4.93318  Sterimol/L: 16.1343 
 
 Surface and Volume Properties
  Accessible surface: 550.252  Positive charged surface: 381.4  Negative charged surface: 168.852  Volume: 317.75
  Hydrophobic surface: 455.352  Hydrophilic surface: 94.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.