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PUBCHEM-ZINC05957815

 MMsINC code: MMs03460562
Type: Ionized
Formula: C18H20ClN4O+
SMILES:   Clc1cc(c2nc3c(cccc3)c(N)c2c1)C(=O)NCC[NH+](C)C
InChI:   InChI=1/C18H19ClN4O/c1-23(2)8-7-21-18(24)14-10-11(19)9-13-16(20)12-5-3-4-6-15(12)22-17(13)14/h3-6,9-10H,7-8H2,1-2H3,(H2,20,22)(H,21,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.838 g/mol  logS: -4.2949  SlogP: 1.4979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404  Sterimol/B1: 2.44481  Sterimol/B2: 4.52725  Sterimol/B3: 6.21893
  Sterimol/B4: 7.40826  Sterimol/L: 15.3939 
 
 Surface and Volume Properties
  Accessible surface: 589.88  Positive charged surface: 377.723  Negative charged surface: 201.472  Volume: 325.25
  Hydrophobic surface: 437.712  Hydrophilic surface: 152.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03460561
PUBCHEM-ZINC05957815