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AURORAFEINCHEMIE-ZINC03844028

 MMsINC code: MMs00456864
Type: Ionized
Formula: C26H44NO2+
SMILES:   OC1CC2(CCC3C4CC(C[NH+]5CCCCC5)C(=O)C4(CCC3C2(CC1)C)C)C
InChI:   InChI=1/C26H43NO2/c1-24-10-8-20-21(26(24,3)12-7-19(28)16-24)9-11-25(2)22(20)15-18(23(25)29)17-27-13-5-4-6-14-27/h18-22,28H,4-17H2,1-3H3/p+1/t18-,19+,20-,21+,22-,24+,25-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.643 g/mol  logS: -5.56404  SlogP: 3.6441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118172  Sterimol/B1: 2.45138  Sterimol/B2: 5.03006  Sterimol/B3: 5.82247
  Sterimol/B4: 6.10907  Sterimol/L: 16.8648 
 
 Surface and Volume Properties
  Accessible surface: 656.312  Positive charged surface: 516.063  Negative charged surface: 140.25  Volume: 433.375
  Hydrophobic surface: 540.448  Hydrophilic surface: 115.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 8
 
 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:


MMs00456863
AURORAFEINCHEMIE-ZINC03844028