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CHEMDIV-ZINC06746059

 MMsINC code: MMs01009113
Type: Ionized
Formula: C28H34NO2+
SMILES:   O1CC[NH+](CC1)CC(C(O)(Cc1ccccc1)c1ccc(cc1)CC)c1ccccc1
InChI:   InChI=1/C28H33NO2/c1-2-23-13-15-26(16-14-23)28(30,21-24-9-5-3-6-10-24)27(25-11-7-4-8-12-25)22-29-17-19-31-20-18-29/h3-16,27,30H,2,17-22H2,1H3/p+1/t27-,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.585 g/mol  logS: -5.84332  SlogP: 3.68964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149117  Sterimol/B1: 3.29502  Sterimol/B2: 5.00204  Sterimol/B3: 5.45733
  Sterimol/B4: 7.67153  Sterimol/L: 16.9743 
 
 Surface and Volume Properties
  Accessible surface: 699.369  Positive charged surface: 500.411  Negative charged surface: 198.958  Volume: 449.25
  Hydrophobic surface: 639.276  Hydrophilic surface: 60.093
 
 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:


MMs01009112
CHEMDIV-ZINC06746059