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NCID-ZINC01706394

 MMsINC code: MMs02334846
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.254 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: 0.279801  Sterimol/B1: 2.69823  Sterimol/B2: 3.94113  Sterimol/B3: 6.14394
  Sterimol/B4: 9.15204  Sterimol/L: 13.353 
 
 Surface and Volume Properties
  Accessible surface: 601.723  Positive charged surface: 408.744  Negative charged surface: 187.519  Volume: 372.25
  Hydrophobic surface: 512.127  Hydrophilic surface: 89.596
 
 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


MMs02334847
NCID-ZINC01706394