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PUBCHEM-ZINC06182903

 MMsINC code: MMs03585216
Type: Neutral
Formula: C25H19ClN5O+
SMILES:   Clc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)Nc1[n+]([nH]c(c1)C)-c1nc
ccc1
InChI:   InChI=1/C25H18ClN5O/c1-16-14-24(31(30-16)23-8-4-5-13-27-23)29-25(32)20-15-22(17-9-11-18(26)12-10-17)28-21-7-3-2-6-19(20)21/h2-15H,1H3,(H,29,30,32)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.914 g/mol  logS: -6.88017  SlogP: 5.11572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00800944  Sterimol/B1: 2.27181  Sterimol/B2: 2.99076  Sterimol/B3: 4.83995
  Sterimol/B4: 10.0143  Sterimol/L: 16.2694 
 
 Surface and Volume Properties
  Accessible surface: 696.412  Positive charged surface: 358.173  Negative charged surface: 327.38  Volume: 406.875
  Hydrophobic surface: 604.562  Hydrophilic surface: 91.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.