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PUBCHEM-ZINC05856316

 MMsINC code: MMs03419843
Type: Ionized
Formula: C28H42N2O+2
SMILES:   Oc1c(cc(cc1C(C)(C)C)C[NH+]1CC[NH+](CC1)C\C=C/c1ccccc1)C(C)(C
)C
InChI:   InChI=1/C28H40N2O/c1-27(2,3)24-19-23(20-25(26(24)31)28(4,5)6)21-30-17-15-29(16-18-30)14-10-13-22-11-8-7-9-12-22/h7-13,19-20,31H,14-18,21H2,1-6H3/p+2/b13-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.657 g/mol  logS: -6.57831  SlogP: 3.2504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230979  Sterimol/B1: 2.21926  Sterimol/B2: 4.4859  Sterimol/B3: 6.56048
  Sterimol/B4: 9.83206  Sterimol/L: 16.3116 
 
 Surface and Volume Properties
  Accessible surface: 773.152  Positive charged surface: 579.185  Negative charged surface: 193.967  Volume: 480
  Hydrophobic surface: 625.44  Hydrophilic surface: 147.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs03419842
PUBCHEM-ZINC05856316