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IBS-ZINC01295639

 MMsINC code: MMs01766250
Type: Ionized
Formula: C27H43N3O+2
SMILES:   OC(C[NH+]1C2CCCc3c2n(CC1)c1c3cc(cc1)C1CCCCC1)C[NH+](CC)CC
InChI:   InChI=1/C27H41N3O/c1-3-28(4-2)18-22(31)19-29-15-16-30-25-14-13-21(20-9-6-5-7-10-20)17-24(25)23-11-8-12-26(29)27(23)30/h13-14,17,20,22,26,31H,3-12,15-16,18-19H2,1-2H3/p+2/t22-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.661 g/mol  logS: -5.57838  SlogP: 2.61237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470225  Sterimol/B1: 2.52358  Sterimol/B2: 4.51901  Sterimol/B3: 5.5829
  Sterimol/B4: 5.95852  Sterimol/L: 22.9185 
 
 Surface and Volume Properties
  Accessible surface: 765.247  Positive charged surface: 617.846  Negative charged surface: 142.127  Volume: 465.625
  Hydrophobic surface: 665.109  Hydrophilic surface: 100.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs01766249
IBS-ZINC01295639