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NCID-ZINC01596785

 MMsINC code: MMs02250749
Type: Neutral
Formula: C23H33NO
SMILES:   OC(CCN(CCC)CCC)c1c2c(c3CCCCc3c1)cccc2
InChI:   InChI=1/C23H33NO/c1-3-14-24(15-4-2)16-13-23(25)22-17-18-9-5-6-10-19(18)20-11-7-8-12-21(20)22/h7-8,11-12,17,23,25H,3-6,9-10,13-16H2,1-2H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.523 g/mol  logS: -6.06764  SlogP: 5.35954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908568  Sterimol/B1: 3.69165  Sterimol/B2: 3.92086  Sterimol/B3: 4.63285
  Sterimol/B4: 7.78091  Sterimol/L: 16.8903 
 
 Surface and Volume Properties
  Accessible surface: 661.457  Positive charged surface: 466.14  Negative charged surface: 185.171  Volume: 372.875
  Hydrophobic surface: 579.176  Hydrophilic surface: 82.281
 
 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


MMs02250750
NCID-ZINC01596785