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ASINEX-ZINC04712855

 MMsINC code: MMs00362311
Type: Ionized
Formula: C27H40NO+
SMILES:   OC1(CC([NH+](C)C(C1CCCCC)c1ccccc1)c1ccccc1)CCCC
InChI:   InChI=1/C27H39NO/c1-4-6-10-19-24-26(23-17-13-9-14-18-23)28(3)25(22-15-11-8-12-16-22)21-27(24,29)20-7-5-2/h8-9,11-18,24-26,29H,4-7,10,19-21H2,1-3H3/p+1/t24-,25-,26+,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.623 g/mol  logS: -7.17175  SlogP: 5.6962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178044  Sterimol/B1: 3.54719  Sterimol/B2: 6.48744  Sterimol/B3: 6.72122
  Sterimol/B4: 7.73571  Sterimol/L: 17.8858 
 
 Surface and Volume Properties
  Accessible surface: 733.002  Positive charged surface: 537.449  Negative charged surface: 195.553  Volume: 450.875
  Hydrophobic surface: 647.783  Hydrophilic surface: 85.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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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Parent related molecule:


MMs00362310
ASINEX-ZINC04712855