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CHEMDIV-ZINC03907552

 MMsINC code: MMs00919661
Type: Ionized
Formula: C25H36NO2+
SMILES:   O1CC[NH+](CC1)CC(C(O)(CCCC)c1ccc(cc1)CC)c1ccccc1
InChI:   InChI=1/C25H35NO2/c1-3-5-15-25(27,23-13-11-21(4-2)12-14-23)24(22-9-7-6-8-10-22)20-26-16-18-28-19-17-26/h6-14,24,27H,3-5,15-20H2,1-2H3/p+1/t24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.568 g/mol  logS: -5.57337  SlogP: 3.63717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148511  Sterimol/B1: 2.4306  Sterimol/B2: 3.76489  Sterimol/B3: 3.81004
  Sterimol/B4: 11.5772  Sterimol/L: 13.9338 
 
 Surface and Volume Properties
  Accessible surface: 705.777  Positive charged surface: 532.952  Negative charged surface: 172.825  Volume: 420.875
  Hydrophobic surface: 618.972  Hydrophilic surface: 86.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00919660
CHEMDIV-ZINC03907552