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ENAMINE-ZINC04899364

 MMsINC code: MMs01563090
Type: Ionized
Formula: C20H24ClN4O2+
SMILES:   Clc1ccccc1C[NH+]1CCN(CC1)CC(=O)N\N=C\c1cc(O)ccc1
InChI:   InChI=1/C20H23ClN4O2/c21-19-7-2-1-5-17(19)14-24-8-10-25(11-9-24)15-20(27)23-22-13-16-4-3-6-18(26)12-16/h1-7,12-13,26H,8-11,14-15H2,(H,23,27)/p+1/b22-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.891 g/mol  logS: -3.83072  SlogP: 1.1628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062159  Sterimol/B1: 2.80426  Sterimol/B2: 3.34903  Sterimol/B3: 5.2134
  Sterimol/B4: 8.74263  Sterimol/L: 18.5873 
 
 Surface and Volume Properties
  Accessible surface: 687.46  Positive charged surface: 434.905  Negative charged surface: 252.555  Volume: 372.125
  Hydrophobic surface: 543.597  Hydrophilic surface: 143.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01563089
ENAMINE-ZINC04899364