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PUBCHEM-ZINC05276122

 MMsINC code: MMs03230303
Type: Neutral
Formula: C20H29NO
SMILES:   Oc1cc2CCC3C4CCC(C(N)C)C4(CCC3c2cc1)C
InChI:   InChI=1/C20H29NO/c1-12(21)18-7-8-19-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h4,6,11-12,16-19,22H,3,5,7-10,21H2,1-2H3/t12-,16+,17+,18-,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.458 g/mol  logS: -5.76963  SlogP: 4.21167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704034  Sterimol/B1: 3.35161  Sterimol/B2: 3.36947  Sterimol/B3: 4.00899
  Sterimol/B4: 4.65341  Sterimol/L: 16.1454 
 
 Surface and Volume Properties
  Accessible surface: 515.142  Positive charged surface: 368.064  Negative charged surface: 147.079  Volume: 314.625
  Hydrophobic surface: 391.208  Hydrophilic surface: 123.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs03230304
PUBCHEM-ZINC05276122