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ASINEX-ZINC04712851

 MMsINC code: MMs00362303
Type: Ionized
Formula: C25H36NO+
SMILES:   OC1(CCCCCC)C(C)C([NH2+]C(C1C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H35NO/c1-4-5-6-13-18-25(27)19(2)23(21-14-9-7-10-15-21)26-24(20(25)3)22-16-11-8-12-17-22/h7-12,14-17,19-20,23-24,26-27H,4-6,13,18H2,1-3H3/p+1/t19-,20-,23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.569 g/mol  logS: -6.21213  SlogP: 5.2107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13271  Sterimol/B1: 3.96872  Sterimol/B2: 4.94379  Sterimol/B3: 5.14812
  Sterimol/B4: 7.87158  Sterimol/L: 17.8844 
 
 Surface and Volume Properties
  Accessible surface: 686.948  Positive charged surface: 468.469  Negative charged surface: 218.478  Volume: 412.75
  Hydrophobic surface: 602.535  Hydrophilic surface: 84.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00362302
ASINEX-ZINC04712851