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PUBCHEM-ZINC03639425

 MMsINC code: MMs03030838
Type: Neutral
Formula: C25H32NO3+
SMILES:   O(C(=O)C(O)(c1ccccc1)c1ccccc1)C1CC2[N+](C(C1)CC2)(CCC)C
InChI:   InChI=1/C25H32NO3/c1-3-16-26(2)21-14-15-22(26)18-23(17-21)29-24(27)25(28,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,21-23,28H,3,14-18H2,1-2H3/q+1/t21-,22+,23+,26-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=198.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.535 g/mol  logS: -4.73322  SlogP: 4.3272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137336  Sterimol/B1: 2.45836  Sterimol/B2: 5.42778  Sterimol/B3: 5.58803
  Sterimol/B4: 5.92733  Sterimol/L: 16.7076 
 
 Surface and Volume Properties
  Accessible surface: 652.399  Positive charged surface: 433.358  Negative charged surface: 219.041  Volume: 400.125
  Hydrophobic surface: 589.769  Hydrophilic surface: 62.63
 
 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.