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ENAMINE-ZINC01835645

 MMsINC code: MMs01244992
Type: Neutral
Formula: C25H38NO2+
SMILES:   O(CCOCC[n+]1ccccc1)c1ccc(cc1C(CC)(C)C)C(CC)(C)C
InChI:   InChI=1/C25H38NO2/c1-7-24(3,4)21-12-13-23(22(20-21)25(5,6)8-2)28-19-18-27-17-16-26-14-10-9-11-15-26/h9-15,20H,7-8,16-19H2,1-6H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.584 g/mol  logS: -6.73987  SlogP: 5.7113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521503  Sterimol/B1: 2.47839  Sterimol/B2: 3.51316  Sterimol/B3: 4.14856
  Sterimol/B4: 7.73142  Sterimol/L: 21.0105 
 
 Surface and Volume Properties
  Accessible surface: 720.436  Positive charged surface: 523.379  Negative charged surface: 197.056  Volume: 423.25
  Hydrophobic surface: 584.491  Hydrophilic surface: 135.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.