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CHEMDIV-ZINC02907851

 MMsINC code: MMs00888839
Type: Ionized
Formula: C25H36NO2+
SMILES:   O1CC[NH+](CC1)CC(C(O)(CC(C)C)c1ccc(cc1)CC)c1ccccc1
InChI:   InChI=1/C25H35NO2/c1-4-21-10-12-23(13-11-21)25(27,18-20(2)3)24(22-8-6-5-7-9-22)19-26-14-16-28-17-15-26/h5-13,20,24,27H,4,14-19H2,1-3H3/p+1/t24-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.568 g/mol  logS: -5.57337  SlogP: 3.49307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170713  Sterimol/B1: 3.63118  Sterimol/B2: 5.12483  Sterimol/B3: 5.81009
  Sterimol/B4: 7.83456  Sterimol/L: 17.1269 
 
 Surface and Volume Properties
  Accessible surface: 682.681  Positive charged surface: 516.685  Negative charged surface: 165.996  Volume: 422.375
  Hydrophobic surface: 585.414  Hydrophilic surface: 97.267
 
 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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Parent related molecule:


MMs00888838
CHEMDIV-ZINC02907851