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ENAMINE-ZINC03436530

 MMsINC code: MMs01440994
Type: Neutral
Formula: C25H30NO3+
SMILES:   O(CC(O)C[NH+](C(c1ccccc1)c1ccccc1)C)c1ccc(OCC)cc1
InChI:   InChI=1/C25H29NO3/c1-3-28-23-14-16-24(17-15-23)29-19-22(27)18-26(2)25(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17,22,25,27H,3,18-19H2,1-2H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.519 g/mol  logS: -5.01961  SlogP: 3.2248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440909  Sterimol/B1: 3.56452  Sterimol/B2: 4.23429  Sterimol/B3: 5.3139
  Sterimol/B4: 5.89449  Sterimol/L: 21.9118 
 
 Surface and Volume Properties
  Accessible surface: 738.021  Positive charged surface: 496.674  Negative charged surface: 241.347  Volume: 414.75
  Hydrophobic surface: 658.022  Hydrophilic surface: 79.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01440995
ENAMINE-ZINC03436530