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CHEMBRIDGE-ZINC04291913

 MMsINC code: MMs00767602
Type: Ionized
Formula: C19H22ClN4+
SMILES:   Clc1ccc(cc1)C[NH+]1CCN(CC1)c1nc(cc(C)c1C#N)C
InChI:   InChI=1/C19H21ClN4/c1-14-11-15(2)22-19(18(14)12-21)24-9-7-23(8-10-24)13-16-3-5-17(20)6-4-16/h3-6,11H,7-10,13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.866 g/mol  logS: -4.02818  SlogP: 2.39502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070799  Sterimol/B1: 3.1788  Sterimol/B2: 3.59388  Sterimol/B3: 4.59508
  Sterimol/B4: 6.87688  Sterimol/L: 17.9353 
 
 Surface and Volume Properties
  Accessible surface: 610.055  Positive charged surface: 381.463  Negative charged surface: 228.592  Volume: 342
  Hydrophobic surface: 524.301  Hydrophilic surface: 85.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00767600
CHEMBRIDGE-ZINC04291913