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PUBCHEM-ZINC03737721

 MMsINC code: MMs03064816
Type: Ionized
Formula: C22H27N2O2+
SMILES:   O(C)c1c(cc(cc1C)C)C1[NH2+]CCc2c1[nH]c1c2cc(OCC)cc1
InChI:   InChI=1/C22H26N2O2/c1-5-26-15-6-7-19-17(12-15)16-8-9-23-20(21(16)24-19)18-11-13(2)10-14(3)22(18)25-4/h6-7,10-12,20,23-24H,5,8-9H2,1-4H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.47 g/mol  logS: -4.55794  SlogP: 3.49641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117865  Sterimol/B1: 4.14132  Sterimol/B2: 4.29328  Sterimol/B3: 5.09404
  Sterimol/B4: 6.14436  Sterimol/L: 18.2167 
 
 Surface and Volume Properties
  Accessible surface: 653.372  Positive charged surface: 481.565  Negative charged surface: 165.568  Volume: 364.75
  Hydrophobic surface: 572.173  Hydrophilic surface: 81.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03064815
PUBCHEM-ZINC03737721