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NCID-ZINC04409372

 MMsINC code: MMs02385400
Type: Neutral
Formula: C25H33NO
SMILES:   OC(CN1C2C(CCCC2)CCC1)c1c2c(c3CCCCc3c1)cccc2
InChI:   InChI=1/C25H33NO/c27-25(17-26-15-7-10-18-8-2-6-14-24(18)26)23-16-19-9-1-3-11-20(19)21-12-4-5-13-22(21)23/h4-5,12-13,16,18,24-25,27H,1-3,6-11,14-15,17H2/t18-,24+,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.545 g/mol  logS: -6.70599  SlogP: 5.50204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730069  Sterimol/B1: 2.13192  Sterimol/B2: 2.8508  Sterimol/B3: 5.42319
  Sterimol/B4: 8.1958  Sterimol/L: 16.8039 
 
 Surface and Volume Properties
  Accessible surface: 627.403  Positive charged surface: 457.555  Negative charged surface: 159.634  Volume: 383.625
  Hydrophobic surface: 598.655  Hydrophilic surface: 28.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02385401
NCID-ZINC04409372