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NIH-ZINC04057080

 MMsINC code: MMs02529657
Type: Ionized
Formula: C25H28ClN4O2+
SMILES:   Clc1cc(ccc1)C(=O)NCC([NH+]1CCN(CC1)c1ccc(OC)cc1)c1cccnc1
InChI:   InChI=1/C25H27ClN4O2/c1-32-23-9-7-22(8-10-23)29-12-14-30(15-13-29)24(20-5-3-11-27-17-20)18-28-25(31)19-4-2-6-21(26)16-19/h2-11,16-17,24H,12-15,18H2,1H3,(H,28,31)/p+1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.978 g/mol  logS: -4.56953  SlogP: 2.7153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784227  Sterimol/B1: 3.61617  Sterimol/B2: 4.18493  Sterimol/B3: 4.57389
  Sterimol/B4: 10.4901  Sterimol/L: 20.3873 
 
 Surface and Volume Properties
  Accessible surface: 749.752  Positive charged surface: 504.069  Negative charged surface: 245.683  Volume: 441
  Hydrophobic surface: 681.115  Hydrophilic surface: 68.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02529656
NIH-ZINC04057080