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COMGENEX-ZINC06734821

 MMsINC code: MMs01197368
Type: Neutral
Formula: C22H24ClN4+
SMILES:   Clc1ccc(cc1)-c1nc(C)c(Cc2ccccc2)c(n1)N1CC[NH2+]CC1
InChI:   InChI=1/C22H23ClN4/c1-16-20(15-17-5-3-2-4-6-17)22(27-13-11-24-12-14-27)26-21(25-16)18-7-9-19(23)10-8-18/h2-10,24H,11-15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.915 g/mol  logS: -5.95407  SlogP: 3.07959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164753  Sterimol/B1: 2.33144  Sterimol/B2: 2.40996  Sterimol/B3: 6.36228
  Sterimol/B4: 9.14062  Sterimol/L: 16.6649 
 
 Surface and Volume Properties
  Accessible surface: 641.391  Positive charged surface: 405.086  Negative charged surface: 231.174  Volume: 378.875
  Hydrophobic surface: 557.364  Hydrophilic surface: 84.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs01197369
COMGENEX-ZINC06734821