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NCID-ZINC05161019

 MMsINC code: MMs02445493
Type: Neutral
Formula: C19H27NO3
SMILES:   O(C)c1cc2C3N(C4C(CCCC4)C(O)C3)CCc2cc1OC
InChI:   InChI=1/C19H27NO3/c1-22-18-9-12-7-8-20-15-6-4-3-5-13(15)17(21)11-16(20)14(12)10-19(18)23-2/h9-10,13,15-17,21H,3-8,11H2,1-2H3/t13-,15+,16+,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.429 g/mol  logS: -3.03473  SlogP: 3.02187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116912  Sterimol/B1: 2.23413  Sterimol/B2: 3.63029  Sterimol/B3: 4.29046
  Sterimol/B4: 7.56851  Sterimol/L: 14.3389 
 
 Surface and Volume Properties
  Accessible surface: 545.253  Positive charged surface: 449.565  Negative charged surface: 95.6884  Volume: 314.875
  Hydrophobic surface: 484.298  Hydrophilic surface: 60.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02445494
NCID-ZINC05161019