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IBS-ZINC05345335

 MMsINC code: MMs01941139
Type: Neutral
Formula: C16H20ClN3O
SMILES:   Clc1cc2cc([nH]c2cc1)C(=O)NCC1N(CCC1)CC
InChI:   InChI=1/C16H20ClN3O/c1-2-20-7-3-4-13(20)10-18-16(21)15-9-11-8-12(17)5-6-14(11)19-15/h5-6,8-9,13,19H,2-4,7,10H2,1H3,(H,18,21)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.2791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.809 g/mol  logS: -3.4856  SlogP: 3.0354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421578  Sterimol/B1: 2.44017  Sterimol/B2: 2.74449  Sterimol/B3: 4.14703
  Sterimol/B4: 6.17395  Sterimol/L: 18.4366 
 
 Surface and Volume Properties
  Accessible surface: 573.051  Positive charged surface: 339.761  Negative charged surface: 227.547  Volume: 296
  Hydrophobic surface: 481.549  Hydrophilic surface: 91.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01941140
IBS-ZINC05345335