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ACROSORGANICS-ZINC03830247

 MMsINC code: MMs00015151
Type: Neutral
Formula: C23H30ClN3O
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NC(CCCN(CC)CC)C)c2cc1
InChI:   InChI=1/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.966 g/mol  logS: -5.68429  SlogP: 5.9724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112173  Sterimol/B1: 3.78701  Sterimol/B2: 4.40198  Sterimol/B3: 6.2207
  Sterimol/B4: 8.75923  Sterimol/L: 17.621 
 
 Surface and Volume Properties
  Accessible surface: 694.177  Positive charged surface: 452.709  Negative charged surface: 235.114  Volume: 402.5
  Hydrophobic surface: 582.908  Hydrophilic surface: 111.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00015152
ACROSORGANICS-ZINC03830247