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PUBCHEM-ZINC06491716

 MMsINC code: MMs03765339
Type: Neutral
Formula: C23H28ClN3O
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NC(CCN3CCCCC3)C)c2cc1
InChI:   InChI=1/C23H28ClN3O/c1-16(10-13-27-11-4-3-5-12-27)25-23-19-8-6-17(24)14-22(19)26-21-9-7-18(28-2)15-20(21)23/h6-9,14-16H,3-5,10-13H2,1-2H3,(H,25,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.95 g/mol  logS: -5.58225  SlogP: 5.7264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597573  Sterimol/B1: 2.44563  Sterimol/B2: 2.98569  Sterimol/B3: 4.85837
  Sterimol/B4: 9.72188  Sterimol/L: 18.0968 
 
 Surface and Volume Properties
  Accessible surface: 659.24  Positive charged surface: 445.847  Negative charged surface: 207.401  Volume: 392.25
  Hydrophobic surface: 599.815  Hydrophilic surface: 59.425
 
 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


MMs03765340
PUBCHEM-ZINC06491716