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ASINEX-ZINC04176906

 MMsINC code: MMs00315316
Type: Ionized
Formula: C23H30NO+
SMILES:   OC1(CC=C)C(C)C([NH+](C)C(C1C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H29NO/c1-5-16-23(25)17(2)21(19-12-8-6-9-13-19)24(4)22(18(23)3)20-14-10-7-11-15-20/h5-15,17-18,21-22,25H,1,16H2,2-4H3/p+1/t17-,18+,21-,22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.499 g/mol  logS: -4.44482  SlogP: 3.7677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230162  Sterimol/B1: 2.53369  Sterimol/B2: 5.342  Sterimol/B3: 5.43673
  Sterimol/B4: 6.55037  Sterimol/L: 14.1575 
 
 Surface and Volume Properties
  Accessible surface: 590.845  Positive charged surface: 389.045  Negative charged surface: 201.8  Volume: 373.875
  Hydrophobic surface: 480.726  Hydrophilic surface: 110.119
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00315315
ASINEX-ZINC04176906