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CHEMDIV-ZINC06744488

 MMsINC code: MMs01008703
Type: Ionized
Formula: C28H34NO2+
SMILES:   O1CC[NH+](CC1)CC(C(O)(c1cc(ccc1)C)c1ccc(cc1)CC)c1ccccc1
InChI:   InChI=1/C28H33NO2/c1-3-23-12-14-25(15-13-23)28(30,26-11-7-8-22(2)20-26)27(24-9-5-4-6-10-24)21-29-16-18-31-19-17-29/h4-15,20,27,30H,3,16-19,21H2,1-2H3/p+1/t27-,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.585 g/mol  logS: -6.25577  SlogP: 3.80369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174656  Sterimol/B1: 4.47084  Sterimol/B2: 4.63859  Sterimol/B3: 5.31608
  Sterimol/B4: 9.7412  Sterimol/L: 17.0677 
 
 Surface and Volume Properties
  Accessible surface: 722.491  Positive charged surface: 514.736  Negative charged surface: 207.755  Volume: 448.875
  Hydrophobic surface: 661.163  Hydrophilic surface: 61.328
 
 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:


MMs01008702
CHEMDIV-ZINC06744488