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ACROSORGANICS-ZINC02581147

 MMsINC code: MMs00014789
Type: Ionized
Formula: C25H28NO+
SMILES:   OC(C([NH+]1CCCCC1)c1ccccc1)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H27NO/c27-25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24(21-13-5-1-6-14-21)26-19-11-4-12-20-26/h1-3,5-10,13-18,24,27H,4,11-12,19-20H2/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.505 g/mol  logS: -5.31935  SlogP: 4.1396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249981  Sterimol/B1: 2.49955  Sterimol/B2: 3.76886  Sterimol/B3: 4.22902
  Sterimol/B4: 11.5363  Sterimol/L: 14.5281 
 
 Surface and Volume Properties
  Accessible surface: 612.795  Positive charged surface: 413.839  Negative charged surface: 198.957  Volume: 386.875
  Hydrophobic surface: 590.183  Hydrophilic surface: 22.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00014788
ACROSORGANICS-ZINC02581147