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CHEMDIV-ZINC06743833

 MMsINC code: MMs01008488
Type: Ionized
Formula: C28H34NO2+
SMILES:   O1CC[NH+](CC1)CC(C(O)(CCc1ccccc1)c1ccc(cc1)C)c1ccccc1
InChI:   InChI=1/C28H33NO2/c1-23-12-14-26(15-13-23)28(30,17-16-24-8-4-2-5-9-24)27(25-10-6-3-7-11-25)22-29-18-20-31-21-19-29/h2-15,27,30H,16-22H2,1H3/p+1/t27-,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.585 g/mol  logS: -5.52987  SlogP: 3.82579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180213  Sterimol/B1: 2.07538  Sterimol/B2: 3.70016  Sterimol/B3: 5.04787
  Sterimol/B4: 11.8367  Sterimol/L: 14.7103 
 
 Surface and Volume Properties
  Accessible surface: 721.966  Positive charged surface: 507.568  Negative charged surface: 214.398  Volume: 449
  Hydrophobic surface: 676.843  Hydrophilic surface: 45.123
 
 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:


MMs01008487
CHEMDIV-ZINC06743833