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PUBCHEM-ZINC05783528

 MMsINC code: MMs03384339
Type: Neutral
Formula: C25H33NO
SMILES:   OC(CN(CCCC)CCCC)c1c2c(c3c(cccc3)c1C)cccc2
InChI:   InChI=1/C25H33NO/c1-4-6-16-26(17-7-5-2)18-24(27)25-19(3)20-12-8-9-13-21(20)22-14-10-11-15-23(22)25/h8-15,24,27H,4-7,16-18H2,1-3H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.545 g/mol  logS: -7.37187  SlogP: 6.33252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500282  Sterimol/B1: 2.51368  Sterimol/B2: 3.31146  Sterimol/B3: 3.96427
  Sterimol/B4: 10.1736  Sterimol/L: 16.9506 
 
 Surface and Volume Properties
  Accessible surface: 672.579  Positive charged surface: 422.022  Negative charged surface: 229.407  Volume: 395
  Hydrophobic surface: 596.182  Hydrophilic surface: 76.397
 
 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


MMs03384340
PUBCHEM-ZINC05783528