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PUBCHEM-ZINC04655753

 MMsINC code: MMs03147840
Type: Ionized
Formula: C25H38NO2+
SMILES:   O(C(c1c(cccc1C)C)c1c(cccc1C)C)CCOCC[NH+](CC)CC
InChI:   InChI=1/C25H37NO2/c1-7-26(8-2)15-16-27-17-18-28-25(23-19(3)11-9-12-20(23)4)24-21(5)13-10-14-22(24)6/h9-14,25H,7-8,15-18H2,1-6H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.584 g/mol  logS: -5.83522  SlogP: 4.06308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224128  Sterimol/B1: 4.10714  Sterimol/B2: 4.84971  Sterimol/B3: 5.91277
  Sterimol/B4: 5.92637  Sterimol/L: 16.0565 
 
 Surface and Volume Properties
  Accessible surface: 641.64  Positive charged surface: 464.19  Negative charged surface: 177.449  Volume: 437.375
  Hydrophobic surface: 590.989  Hydrophilic surface: 50.651
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03147839
PUBCHEM-ZINC04655753