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CHEMBRIDGE-ZINC02674798

 MMsINC code: MMs00713103
Type: Ionized
Formula: C21H30N3O2+
SMILES:   O(CC(O)C[NH+]1CCN(CC1)c1ncccc1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C21H29N3O2/c1-17(2)18-6-8-20(9-7-18)26-16-19(25)15-23-11-13-24(14-12-23)21-5-3-4-10-22-21/h3-10,17,19,25H,11-16H2,1-2H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.49 g/mol  logS: -3.53429  SlogP: 1.3498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025217  Sterimol/B1: 2.19002  Sterimol/B2: 3.84141  Sterimol/B3: 4.1769
  Sterimol/B4: 5.02759  Sterimol/L: 22.7548 
 
 Surface and Volume Properties
  Accessible surface: 688.802  Positive charged surface: 520.631  Negative charged surface: 168.171  Volume: 374.75
  Hydrophobic surface: 576.535  Hydrophilic surface: 112.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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MMs00713102
CHEMBRIDGE-ZINC02674798