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ENAMINE-ZINC04899364

 MMsINC code: MMs01563089
Type: Neutral
Formula: C20H23ClN4O2
SMILES:   Clc1ccccc1CN1CCN(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)/b22-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.883 g/mol  logS: -3.85511  SlogP: 2.5799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413667  Sterimol/B1: 2.50957  Sterimol/B2: 3.63917  Sterimol/B3: 4.02505
  Sterimol/B4: 8.10031  Sterimol/L: 20.2006 
 
 Surface and Volume Properties
  Accessible surface: 680.12  Positive charged surface: 441.47  Negative charged surface: 238.649  Volume: 368.75
  Hydrophobic surface: 541.904  Hydrophilic surface: 138.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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


MMs01563090
ENAMINE-ZINC04899364