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CHEMBRIDGE-ZINC04271535

 MMsINC code: MMs00767071
Type: Ionized
Formula: C20H24ClN4O+
SMILES:   Clc1ccc(OCC[NH+]2CCN(CC2)c2nc(cc(C)c2C#N)C)cc1
InChI:   InChI=1/C20H23ClN4O/c1-15-13-16(2)23-20(19(15)14-22)25-9-7-24(8-10-25)11-12-26-18-5-3-17(21)4-6-18/h3-6,13H,7-12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.892 g/mol  logS: -4.105  SlogP: 2.00742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109237  Sterimol/B1: 3.17843  Sterimol/B2: 3.33041  Sterimol/B3: 6.25762
  Sterimol/B4: 6.64577  Sterimol/L: 18.1946 
 
 Surface and Volume Properties
  Accessible surface: 660.205  Positive charged surface: 421.947  Negative charged surface: 238.258  Volume: 367.375
  Hydrophobic surface: 572.898  Hydrophilic surface: 87.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00767070
CHEMBRIDGE-ZINC04271535