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CHEMBRIDGE-ZINC02853104

 MMsINC code: MMs00727193
Type: Ionized
Formula: C22H34N3O5+
SMILES:   O(CC(O)CN1CC[NH+](CC1)CCO)c1cc2c(n(C)c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C22H33N3O5/c1-4-29-22(28)21-16(2)23(3)20-6-5-18(13-19(20)21)30-15-17(27)14-25-9-7-24(8-10-25)11-12-26/h5-6,13,17,26-27H,4,7-12,14-15H2,1-3H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.53 g/mol  logS: -2.15665  SlogP: -0.04488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293243  Sterimol/B1: 2.57484  Sterimol/B2: 2.71524  Sterimol/B3: 5.35194
  Sterimol/B4: 9.94589  Sterimol/L: 21.4023 
 
 Surface and Volume Properties
  Accessible surface: 758.221  Positive charged surface: 593.614  Negative charged surface: 159.194  Volume: 417.5
  Hydrophobic surface: 600.124  Hydrophilic surface: 158.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs00727192
CHEMBRIDGE-ZINC02853104