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NCID-ZINC01595071

 MMsINC code: MMs02249396
Type: Neutral
Formula: C19H33NO
SMILES:   OC(C(N(CC)CC)CCCC)c1ccc(cc1)C(C)C
InChI:   InChI=1/C19H33NO/c1-6-9-10-18(20(7-2)8-3)19(21)17-13-11-16(12-14-17)15(4)5/h11-15,18-19,21H,6-10H2,1-5H3/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.479 g/mol  logS: -4.77199  SlogP: 4.8395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121508  Sterimol/B1: 2.96127  Sterimol/B2: 4.01524  Sterimol/B3: 4.31965
  Sterimol/B4: 5.86638  Sterimol/L: 17.1118 
 
 Surface and Volume Properties
  Accessible surface: 559.752  Positive charged surface: 408.126  Negative charged surface: 151.626  Volume: 331.375
  Hydrophobic surface: 447.318  Hydrophilic surface: 112.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02249397
NCID-ZINC01595071