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NCID-ZINC01727744

 MMsINC code: MMs02351259
Type: Neutral
Formula: C21H25Cl2N4+
SMILES:   ClCCN(CCCl)c1cc(C)c(cc1)\C=N\c1cc2[nH+]c([nH]c2cc1)CC
InChI:   InChI=1/C21H24Cl2N4/c1-3-21-25-19-7-5-17(13-20(19)26-21)24-14-16-4-6-18(12-15(16)2)27(10-8-22)11-9-23/h4-7,12-14H,3,8-11H2,1-2H3,(H,25,26)/p+1/b24-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.365 g/mol  logS: -5.83088  SlogP: 4.88739  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0500288  Sterimol/B1: 2.33746  Sterimol/B2: 4.9326  Sterimol/B3: 6.21176
  Sterimol/B4: 6.21529  Sterimol/L: 20.5647 
 
 Surface and Volume Properties
  Accessible surface: 726.74  Positive charged surface: 438.734  Negative charged surface: 288.007  Volume: 393.25
  Hydrophobic surface: 473.077  Hydrophilic surface: 253.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs02351260
NCID-ZINC01727744