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KEYORGANICS-ZINC01384181

 MMsINC code: MMs02095155
Type: Neutral
Formula: C23H23ClN5+
SMILES:   Clc1ccccc1N1CCN(CC1)C=1n2cc([nH+]c2N=C(C=1)C)-c1ccccc1
InChI:   InChI=1/C23H22ClN5/c1-17-15-22(28-13-11-27(12-14-28)21-10-6-5-9-19(21)24)29-16-20(26-23(29)25-17)18-7-3-2-4-8-18/h2-10,15-16H,11-14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.925 g/mol  logS: -6.59758  SlogP: 4.3492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688463  Sterimol/B1: 2.08023  Sterimol/B2: 3.1056  Sterimol/B3: 4.64404
  Sterimol/B4: 12.1573  Sterimol/L: 17.3405 
 
 Surface and Volume Properties
  Accessible surface: 676.765  Positive charged surface: 426.097  Negative charged surface: 250.668  Volume: 393.75
  Hydrophobic surface: 584.068  Hydrophilic surface: 92.697
 
 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


MMs02095156
KEYORGANICS-ZINC01384181