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IBS-ZINC01014860

 MMsINC code: MMs01760235
Type: Neutral
Formula: C21H20ClN3O2
SMILES:   Clc1cc(N2C(=O)C3(N4N(CCC4)C(C3C2=O)c2ccccc2)C)ccc1
InChI:   InChI=1/C21H20ClN3O2/c1-21-17(19(26)25(20(21)27)16-10-5-9-15(22)13-16)18(14-7-3-2-4-8-14)23-11-6-12-24(21)23/h2-5,7-10,13,17-18H,6,11-12H2,1H3/t17-,18+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.863 g/mol  logS: -4.53628  SlogP: 3.3612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233239  Sterimol/B1: 2.24895  Sterimol/B2: 2.79946  Sterimol/B3: 7.27242
  Sterimol/B4: 7.39211  Sterimol/L: 15.405 
 
 Surface and Volume Properties
  Accessible surface: 592.805  Positive charged surface: 318.882  Negative charged surface: 273.923  Volume: 351.25
  Hydrophobic surface: 522.311  Hydrophilic surface: 70.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.