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ASINEX-ZINC04162264

 MMsINC code: MMs00313292
Type: Ionized
Formula: C21H28NO+
SMILES:   OC1(CC([NH2+]C(C1C(C)C)c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C21H27NO/c1-15(2)19-20(17-12-8-5-9-13-17)22-18(14-21(19,3)23)16-10-6-4-7-11-16/h4-13,15,18-20,22-23H,14H2,1-3H3/p+1/t18-,19-,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.461 g/mol  logS: -4.77815  SlogP: 3.6503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200803  Sterimol/B1: 3.29806  Sterimol/B2: 4.41537  Sterimol/B3: 4.8089
  Sterimol/B4: 7.22781  Sterimol/L: 14.2893 
 
 Surface and Volume Properties
  Accessible surface: 566.762  Positive charged surface: 374.303  Negative charged surface: 192.459  Volume: 342.625
  Hydrophobic surface: 480.852  Hydrophilic surface: 85.91
 
 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:


MMs00313291
ASINEX-ZINC04162264