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ASINEX-ZINC03997920

 MMsINC code: MMs00295256
Type: Ionized
Formula: C21H28NO+
SMILES:   OC1(CC([NH2+]C(C1C)c1ccccc1)c1ccccc1)CCC
InChI:   InChI=1/C21H27NO/c1-3-14-21(23)15-19(17-10-6-4-7-11-17)22-20(16(21)2)18-12-8-5-9-13-18/h4-13,16,19-20,22-23H,3,14-15H2,1-2H3/p+1/t16-,19+,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.461 g/mol  logS: -4.4647  SlogP: 3.7944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230141  Sterimol/B1: 2.23536  Sterimol/B2: 2.74692  Sterimol/B3: 5.79648
  Sterimol/B4: 10.4347  Sterimol/L: 14.0774 
 
 Surface and Volume Properties
  Accessible surface: 587.145  Positive charged surface: 374.285  Negative charged surface: 212.86  Volume: 343.75
  Hydrophobic surface: 509.81  Hydrophilic surface: 77.335
 
 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:


MMs00295255
ASINEX-ZINC03997920