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PUBCHEM-ZINC03690895

 MMsINC code: MMs03043922
Type: Neutral
Formula: C21H29ClN4
SMILES:   Clc1cc(-n2nc(c3CCCCNc23)C2N(CCCC2)CC)ccc1C
InChI:   InChI=1/C21H29ClN4/c1-3-25-13-7-5-9-19(25)20-17-8-4-6-12-23-21(17)26(24-20)16-11-10-15(2)18(22)14-16/h10-11,14,19,23H,3-9,12-13H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.944 g/mol  logS: -4.23441  SlogP: 5.22469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168239  Sterimol/B1: 2.49326  Sterimol/B2: 2.57984  Sterimol/B3: 7.07142
  Sterimol/B4: 8.85337  Sterimol/L: 15.8034 
 
 Surface and Volume Properties
  Accessible surface: 640.702  Positive charged surface: 436.218  Negative charged surface: 204.484  Volume: 372.875
  Hydrophobic surface: 593.148  Hydrophilic surface: 47.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03043923
PUBCHEM-ZINC03690895