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IBS-ZINC05203397

 MMsINC code: MMs01929126
Type: Ionized
Formula: C18H26ClN3O2+2
SMILES:   Clc1ncc(cc1)COc1ccc(cc1OC)C[NH2+]CCC[NH2+]C
InChI:   InChI=1/C18H24ClN3O2/c1-20-8-3-9-21-11-14-4-6-16(17(10-14)23-2)24-13-15-5-7-18(19)22-12-15/h4-7,10,12,20-21H,3,8-9,11,13H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.878 g/mol  logS: -2.70138  SlogP: 1.5021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558742  Sterimol/B1: 2.63052  Sterimol/B2: 3.31042  Sterimol/B3: 5.41698
  Sterimol/B4: 5.76234  Sterimol/L: 22.5099 
 
 Surface and Volume Properties
  Accessible surface: 676.186  Positive charged surface: 504.382  Negative charged surface: 171.804  Volume: 354.625
  Hydrophobic surface: 544.027  Hydrophilic surface: 132.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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MMs01929125
IBS-ZINC05203397