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IBS-ZINC02238794

 MMsINC code: MMs01812623
Type: Neutral
Formula: C24H25ClN5+
SMILES:   Clc1ccc(cc1)C[NH+]1CCN(CC1)C=1n2ncc(c2N=C(C=1)C)-c1ccccc1
InChI:   InChI=1/C24H24ClN5/c1-18-15-23(30-24(27-18)22(16-26-30)20-5-3-2-4-6-20)29-13-11-28(12-14-29)17-19-7-9-21(25)10-8-19/h2-10,15-16H,11-14,17H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.952 g/mol  logS: -6.11416  SlogP: 3.775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409013  Sterimol/B1: 2.37098  Sterimol/B2: 3.01095  Sterimol/B3: 4.03847
  Sterimol/B4: 9.49709  Sterimol/L: 20.2716 
 
 Surface and Volume Properties
  Accessible surface: 717.474  Positive charged surface: 450.679  Negative charged surface: 266.794  Volume: 415.875
  Hydrophobic surface: 671.897  Hydrophilic surface: 45.577
 
 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


MMs01812624
IBS-ZINC02238794