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KEYORGANICS-ZINC04050823

 MMsINC code: MMs02119049
Type: Neutral
Formula: C17H19ClN4O
SMILES:   Clc1ccc(cc1)C(=O)Nc1ccc(nc1)N1CCN(CC1)C
InChI:   InChI=1/C17H19ClN4O/c1-21-8-10-22(11-9-21)16-7-6-15(12-19-16)20-17(23)13-2-4-14(18)5-3-13/h2-7,12H,8-11H2,1H3,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.819 g/mol  logS: -3.11642  SlogP: 2.7391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014942  Sterimol/B1: 2.29794  Sterimol/B2: 3.39792  Sterimol/B3: 3.63466
  Sterimol/B4: 4.03695  Sterimol/L: 20.3411 
 
 Surface and Volume Properties
  Accessible surface: 589.321  Positive charged surface: 397.761  Negative charged surface: 191.561  Volume: 310.5
  Hydrophobic surface: 524.588  Hydrophilic surface: 64.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02119050
KEYORGANICS-ZINC04050823