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NCID-ZINC04539162

 MMsINC code: MMs02390961
Type: Ionized
Formula: C23H34NO2+
SMILES:   OC1CCC2C3C(CCC12C)c1cc(C[NH+]2CCCC2)c(O)cc1CC3
InChI:   InChI=1/C23H33NO2/c1-23-9-8-17-18(20(23)6-7-22(23)26)5-4-15-13-21(25)16(12-19(15)17)14-24-10-2-3-11-24/h12-13,17-18,20,22,25-26H,2-11,14H2,1H3/p+1/t17-,18+,20-,22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.53 g/mol  logS: -4.61783  SlogP: 3.05427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667836  Sterimol/B1: 2.34388  Sterimol/B2: 2.84391  Sterimol/B3: 5.0538
  Sterimol/B4: 7.02212  Sterimol/L: 17.6817 
 
 Surface and Volume Properties
  Accessible surface: 619.305  Positive charged surface: 491.317  Negative charged surface: 127.987  Volume: 373.25
  Hydrophobic surface: 514.918  Hydrophilic surface: 104.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02390960
NCID-ZINC04539162