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NCID-ZINC01668786

 MMsINC code: MMs02304858
Type: Neutral
Formula: C19H29NO
SMILES:   OC1(CC(Cc2c1c(cc(c2)C)C)(C)C)C1NCCCC1
InChI:   InChI=1/C19H29NO/c1-13-9-14(2)17-15(10-13)11-18(3,4)12-19(17,21)16-7-5-6-8-20-16/h9-10,16,20-21H,5-8,11-12H2,1-4H3/t16-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.447 g/mol  logS: -4.55613  SlogP: 3.91701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218116  Sterimol/B1: 2.25038  Sterimol/B2: 3.0307  Sterimol/B3: 4.52196
  Sterimol/B4: 8.69688  Sterimol/L: 13.0977 
 
 Surface and Volume Properties
  Accessible surface: 514.105  Positive charged surface: 379.177  Negative charged surface: 134.928  Volume: 306.25
  Hydrophobic surface: 453.693  Hydrophilic surface: 60.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02304859
NCID-ZINC01668786