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PUBCHEM-ZINC03738403

 MMsINC code: MMs03065355
Type: Neutral
Formula: C23H28ClN3O
SMILES:   Clc1cc2c3c([nH]c2cc1)C(NCC3)c1cc(OCCN(CC)CC)ccc1
InChI:   InChI=1/C23H28ClN3O/c1-3-27(4-2)12-13-28-18-7-5-6-16(14-18)22-23-19(10-11-25-22)20-15-17(24)8-9-21(20)26-23/h5-9,14-15,22,25-26H,3-4,10-13H2,1-2H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.95 g/mol  logS: -4.85695  SlogP: 4.87247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803117  Sterimol/B1: 3.23545  Sterimol/B2: 5.47869  Sterimol/B3: 5.58808
  Sterimol/B4: 5.64904  Sterimol/L: 17.9635 
 
 Surface and Volume Properties
  Accessible surface: 703.168  Positive charged surface: 462.31  Negative charged surface: 235.111  Volume: 395.75
  Hydrophobic surface: 620.927  Hydrophilic surface: 82.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03065356
PUBCHEM-ZINC03738403