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PUBCHEM-ZINC06381854

 MMsINC code: MMs03696362
Type: Ionized
Formula: C27H43N3O2+2
SMILES:   O1CC[NH+](CC1)CCC(C(C)C)(CNC(=O)C[NH+](CC)CC)c1c2c(ccc1)cccc
2
InChI:   InChI=1/C27H41N3O2/c1-5-29(6-2)20-26(31)28-21-27(22(3)4,14-15-30-16-18-32-19-17-30)25-13-9-11-23-10-7-8-12-24(23)25/h7-13,22H,5-6,14-21H2,1-4H3,(H,28,31)/p+2/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.66 g/mol  logS: -5.4718  SlogP: 1.0797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163015  Sterimol/B1: 2.44729  Sterimol/B2: 4.46318  Sterimol/B3: 7.86233
  Sterimol/B4: 8.28905  Sterimol/L: 18.4574 
 
 Surface and Volume Properties
  Accessible surface: 780.493  Positive charged surface: 577.088  Negative charged surface: 198.835  Volume: 484.5
  Hydrophobic surface: 640.516  Hydrophilic surface: 139.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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:


MMs03696361
PUBCHEM-ZINC06381854