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ENAMINE-ZINC02645868

 MMsINC code: MMs01272095
Type: Ionized
Formula: C23H27N2O2+
SMILES:   O(C(c1ccccc1C)c1ccccc1)CC(O)C[NH2+]Cc1ncccc1
InChI:   InChI=1/C23H26N2O2/c1-18-9-5-6-13-22(18)23(19-10-3-2-4-11-19)27-17-21(26)16-24-15-20-12-7-8-14-25-20/h2-14,21,23-24,26H,15-17H2,1H3/p+1/t21-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.481 g/mol  logS: -3.94559  SlogP: 2.98242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765506  Sterimol/B1: 1.97208  Sterimol/B2: 3.34727  Sterimol/B3: 6.84676
  Sterimol/B4: 8.44793  Sterimol/L: 19.0117 
 
 Surface and Volume Properties
  Accessible surface: 690.526  Positive charged surface: 450.547  Negative charged surface: 239.979  Volume: 383.125
  Hydrophobic surface: 638.01  Hydrophilic surface: 52.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01272094
ENAMINE-ZINC02645868