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COMGENEX-ZINC04573261

 MMsINC code: MMs01148145
Type: Neutral
Formula: C20H17Cl2N3O2
SMILES:   Clc1cc(-n2nc(cc2C(=O)NC2CC2)-c2cc(OC)ccc2)ccc1Cl
InChI:   InChI=1/C20H17Cl2N3O2/c1-27-15-4-2-3-12(9-15)18-11-19(20(26)23-13-5-6-13)25(24-18)14-7-8-16(21)17(22)10-14/h2-4,7-11,13H,5-6H2,1H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.281 g/mol  logS: -6.30436  SlogP: 4.7469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289953  Sterimol/B1: 2.98296  Sterimol/B2: 3.71896  Sterimol/B3: 6.18717
  Sterimol/B4: 7.61413  Sterimol/L: 16.526 
 
 Surface and Volume Properties
  Accessible surface: 666.219  Positive charged surface: 345.414  Negative charged surface: 320.806  Volume: 359.375
  Hydrophobic surface: 564.756  Hydrophilic surface: 101.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.