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NCID-ZINC04821694

 MMsINC code: MMs02409453
Type: Neutral
Formula: C17H22Cl2N6+2
SMILES:   ClCC[NH+](C(C)c1cc(Nc2ncnc3[nH+]c[nH]c23)ccc1)CCCl
InChI:   InChI=1/C17H20Cl2N6/c1-12(25(7-5-18)8-6-19)13-3-2-4-14(9-13)24-17-15-16(21-10-20-15)22-11-23-17/h2-4,9-12H,5-8H2,1H3,(H2,20,21,22,23,24)/p+2/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.311 g/mol  logS: -5.08396  SlogP: 2.0346  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.124652  Sterimol/B1: 2.15513  Sterimol/B2: 3.28819  Sterimol/B3: 5.78611
  Sterimol/B4: 7.69677  Sterimol/L: 17.8027 
 
 Surface and Volume Properties
  Accessible surface: 640.482  Positive charged surface: 407.808  Negative charged surface: 232.673  Volume: 354.625
  Hydrophobic surface: 286.827  Hydrophilic surface: 353.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  Chiral centers: 1
 
 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


MMs02409455
NCID-ZINC04821694


MMs02409454
NCID-ZINC04821694