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ENAMINE-ZINC06648383

 MMsINC code: MMs01689996
Type: Neutral
Formula: C18H21ClN4O
SMILES:   Clc1cccc(NC(=O)CN2CCN(CC2)c2ncccc2)c1C
InChI:   InChI=1/C18H21ClN4O/c1-14-15(19)5-4-6-16(14)21-18(24)13-22-9-11-23(12-10-22)17-7-2-3-8-20-17/h2-8H,9-13H2,1H3,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.27 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.846 g/mol  logS: -3.30333  SlogP: 2.80412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566146  Sterimol/B1: 2.37953  Sterimol/B2: 2.96166  Sterimol/B3: 4.49988
  Sterimol/B4: 5.84904  Sterimol/L: 19.1657 
 
 Surface and Volume Properties
  Accessible surface: 601.834  Positive charged surface: 398.635  Negative charged surface: 203.199  Volume: 329.75
  Hydrophobic surface: 551.298  Hydrophilic surface: 50.536
 
 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


MMs01689997
ENAMINE-ZINC06648383