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CHEMDIV-ZINC06781439

 MMsINC code: MMs01021795
Type: Ionized
Formula: C20H24ClN4O3+
SMILES:   Clc1ccc(cc1)CNC(=O)C(=O)NCC([NH+]1CCOCC1)c1cccnc1
InChI:   InChI=1/C20H23ClN4O3/c21-17-5-3-15(4-6-17)12-23-19(26)20(27)24-14-18(16-2-1-7-22-13-16)25-8-10-28-11-9-25/h1-7,13,18H,8-12,14H2,(H,23,26)(H,24,27)/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.89 g/mol  logS: -3.11261  SlogP: 0.4857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109242  Sterimol/B1: 3.31624  Sterimol/B2: 3.88186  Sterimol/B3: 5.48235
  Sterimol/B4: 8.71068  Sterimol/L: 18.2085 
 
 Surface and Volume Properties
  Accessible surface: 689.277  Positive charged surface: 454.46  Negative charged surface: 234.817  Volume: 379.125
  Hydrophobic surface: 550.922  Hydrophilic surface: 138.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01021794
CHEMDIV-ZINC06781439