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IBS-ZINC05342257

 MMsINC code: MMs01940224
Type: Neutral
Formula: C19H18ClN3O2
SMILES:   Clc1cccc(NC(=O)c2[nH]nc(c2)-c2cc(cc(C)c2O)C)c1C
InChI:   InChI=1/C19H18ClN3O2/c1-10-7-11(2)18(24)13(8-10)16-9-17(23-22-16)19(25)21-15-6-4-5-14(20)12(15)3/h4-9,24H,1-3H3,(H,21,25)(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.825 g/mol  logS: -5.50621  SlogP: 4.61326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137421  Sterimol/B1: 2.19527  Sterimol/B2: 2.55157  Sterimol/B3: 3.20165
  Sterimol/B4: 7.27891  Sterimol/L: 18.7902 
 
 Surface and Volume Properties
  Accessible surface: 609.311  Positive charged surface: 331.624  Negative charged surface: 277.687  Volume: 327.75
  Hydrophobic surface: 489.151  Hydrophilic surface: 120.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.