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ASINEX-ZINC04610585

 MMsINC code: MMs00355527
Type: Ionized
Formula: C26H36NO2+
SMILES:   O1CCC2(CC1(CC)C)CCC[NH+](C2)CC(O)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H35NO2/c1-3-24(2)19-25(16-18-29-24)15-10-17-27(20-25)21-26(28,22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-9,11-14,28H,3,10,15-21H2,1-2H3/p+1/t24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.579 g/mol  logS: -4.85178  SlogP: 3.8782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108075  Sterimol/B1: 3.44348  Sterimol/B2: 4.47206  Sterimol/B3: 4.64341
  Sterimol/B4: 7.73707  Sterimol/L: 18.1603 
 
 Surface and Volume Properties
  Accessible surface: 671.717  Positive charged surface: 485.449  Negative charged surface: 186.269  Volume: 428.375
  Hydrophobic surface: 605.692  Hydrophilic surface: 66.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00355526
ASINEX-ZINC04610585