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ASINEX-ZINC04697674

 MMsINC code: MMs00361118
Type: Ionized
Formula: C24H34NO3+
SMILES:   O1CCC(CC1(C)C)(Cc1ccccc1)C(C[NH2+]Cc1ccc(O)cc1)CO
InChI:   InChI=1/C24H33NO3/c1-23(2)18-24(12-13-28-23,14-19-6-4-3-5-7-19)21(17-26)16-25-15-20-8-10-22(27)11-9-20/h3-11,21,25-27H,12-18H2,1-2H3/p+1/t21-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.54 g/mol  logS: -4.05598  SlogP: 3.14857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131427  Sterimol/B1: 2.15728  Sterimol/B2: 3.267  Sterimol/B3: 5.0362
  Sterimol/B4: 9.71394  Sterimol/L: 17.2002 
 
 Surface and Volume Properties
  Accessible surface: 665.191  Positive charged surface: 462.771  Negative charged surface: 202.42  Volume: 407.375
  Hydrophobic surface: 533.494  Hydrophilic surface: 131.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs00361117
ASINEX-ZINC04697674