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NCID-ZINC01706393

 MMsINC code: MMs02334844
Type: Neutral
Formula: C23H33NO
SMILES:   OC(C(N(CCC)CCC)C)c1c2c(c3CCCCc3c1)cccc2
InChI:   InChI=1/C23H33NO/c1-4-14-24(15-5-2)17(3)23(25)22-16-18-10-6-7-11-19(18)20-12-8-9-13-21(20)22/h8-9,12-13,16-17,23,25H,4-7,10-11,14-15H2,1-3H3/t17-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=201.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.523 g/mol  logS: -6.19308  SlogP: 5.35794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.281008  Sterimol/B1: 2.14589  Sterimol/B2: 4.00494  Sterimol/B3: 4.9058
  Sterimol/B4: 9.76233  Sterimol/L: 12.4283 
 
 Surface and Volume Properties
  Accessible surface: 562.719  Positive charged surface: 396.258  Negative charged surface: 161.122  Volume: 362.375
  Hydrophobic surface: 480.84  Hydrophilic surface: 81.879
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02334845
NCID-ZINC01706393