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PUBCHEM-ZINC06351617

 MMsINC code: MMs03681663
Type: Ionized
Formula: C25H28NO3+
SMILES:   O(CC)c1cc(ccc1)C([NH+]1CCCCC1C(O)=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C25H27NO3/c1-2-29-20-12-7-11-19(17-20)24(26-16-6-5-15-23(26)25(27)28)22-14-8-10-18-9-3-4-13-21(18)22/h3-4,7-14,17,23-24H,2,5-6,15-16H2,1H3,(H,27,28)/p+1/t23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.503 g/mol  logS: -6.0053  SlogP: 3.9454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231355  Sterimol/B1: 3.05159  Sterimol/B2: 6.2192  Sterimol/B3: 6.28918
  Sterimol/B4: 7.53013  Sterimol/L: 15.1571 
 
 Surface and Volume Properties
  Accessible surface: 655.349  Positive charged surface: 442.238  Negative charged surface: 208.363  Volume: 400.625
  Hydrophobic surface: 565.426  Hydrophilic surface: 89.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs03681662
PUBCHEM-ZINC06351617