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CHEMDIV-ZINC04177784

 MMsINC code: MMs00930954
Type: Neutral
Formula: C20H30N2O
SMILES:   OC(CNC1CCCCC1C)Cn1c2c(cccc2)c(C)c1C
InChI:   InChI=1/C20H30N2O/c1-14-8-4-6-10-19(14)21-12-17(23)13-22-16(3)15(2)18-9-5-7-11-20(18)22/h5,7,9,11,14,17,19,21,23H,4,6,8,10,12-13H2,1-3H3/t14-,17-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.473 g/mol  logS: -3.27996  SlogP: 4.05374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452039  Sterimol/B1: 2.37755  Sterimol/B2: 2.97603  Sterimol/B3: 4.31836
  Sterimol/B4: 7.60519  Sterimol/L: 16.9053 
 
 Surface and Volume Properties
  Accessible surface: 603.406  Positive charged surface: 418.924  Negative charged surface: 178.676  Volume: 343.75
  Hydrophobic surface: 543.553  Hydrophilic surface: 59.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00930955
CHEMDIV-ZINC04177784