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PUBCHEM-ZINC03724960

 MMsINC code: MMs03057627
Type: Ionized
Formula: C21H30N3O2+
SMILES:   O(C)c1c(cccc1OC)C([NH+]1CCNCC1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C21H29N3O2/c1-23(2)17-10-8-16(9-11-17)20(24-14-12-22-13-15-24)18-6-5-7-19(25-3)21(18)26-4/h5-11,20,22H,12-15H2,1-4H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.49 g/mol  logS: -2.94379  SlogP: 1.4428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168973  Sterimol/B1: 3.52526  Sterimol/B2: 4.50339  Sterimol/B3: 6.09296
  Sterimol/B4: 8.74897  Sterimol/L: 15.219 
 
 Surface and Volume Properties
  Accessible surface: 640.342  Positive charged surface: 550.344  Negative charged surface: 89.9981  Volume: 377.75
  Hydrophobic surface: 594.328  Hydrophilic surface: 46.014
 
 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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Parent related molecule:


MMs03057626
PUBCHEM-ZINC03724960