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PUBCHEM-ZINC05973464

 MMsINC code: MMs03469034
Type: Neutral
Formula: C27H33NO
SMILES:   OC(CN(Cc1ccccc1)CCCC)c1c2c(c3CCCCc3c1)cccc2
InChI:   InChI=1/C27H33NO/c1-2-3-17-28(19-21-11-5-4-6-12-21)20-27(29)26-18-22-13-7-8-14-23(22)24-15-9-10-16-25(24)26/h4-6,9-12,15-16,18,27,29H,2-3,7-8,13-14,17,19-20H2,1H3/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.567 g/mol  logS: -7.62001  SlogP: 6.41614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398248  Sterimol/B1: 2.37842  Sterimol/B2: 2.57402  Sterimol/B3: 4.21318
  Sterimol/B4: 9.82501  Sterimol/L: 18.2987 
 
 Surface and Volume Properties
  Accessible surface: 675.072  Positive charged surface: 436.784  Negative charged surface: 227.719  Volume: 417.125
  Hydrophobic surface: 611.542  Hydrophilic surface: 63.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03469035
PUBCHEM-ZINC05973464