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CHEMSTAR-ZINC04083798

 MMsINC code: MMs01100975
Type: Ionized
Formula: C22H24ClN4O2+
SMILES:   Clc1ccc(cc1)Cn1cc(c2c1cccc2)\C=N\NC(=O)C[NH+]1CCOCC1
InChI:   InChI=1/C22H23ClN4O2/c23-19-7-5-17(6-8-19)14-27-15-18(20-3-1-2-4-21(20)27)13-24-25-22(28)16-26-9-11-29-12-10-26/h1-8,13,15H,9-12,14,16H2,(H,25,28)/p+1/b24-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.913 g/mol  logS: -4.62133  SlogP: 1.9746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459396  Sterimol/B1: 2.7178  Sterimol/B2: 3.73053  Sterimol/B3: 4.65033
  Sterimol/B4: 8.88299  Sterimol/L: 20.3987 
 
 Surface and Volume Properties
  Accessible surface: 706.628  Positive charged surface: 445.637  Negative charged surface: 255.589  Volume: 395.125
  Hydrophobic surface: 577.247  Hydrophilic surface: 129.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01100974
CHEMSTAR-ZINC04083798