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FDA-ZINC00538512

 MMsINC code: MMs01725189
Type: Neutral
Formula: C25H30NO3+
SMILES:   O(C(=O)C(O)(c1ccccc1)c1ccccc1)C1CC2[N+]3(C(C1)CC2)CCCC3
InChI:   InChI=1/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=204.776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.519 g/mol  logS: -4.75662  SlogP: 4.0812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128905  Sterimol/B1: 2.22698  Sterimol/B2: 3.43131  Sterimol/B3: 4.48079
  Sterimol/B4: 8.5239  Sterimol/L: 16.5932 
 
 Surface and Volume Properties
  Accessible surface: 617.843  Positive charged surface: 418.712  Negative charged surface: 199.131  Volume: 388.75
  Hydrophobic surface: 572.15  Hydrophilic surface: 45.693
 
 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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Ions/Tautomers related molecules: no related molecules available.