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CHEMDIV-ZINC05343700

 MMsINC code: MMs00995802
Type: Neutral
Formula: C20H18ClN3O3
SMILES:   Clc1cc(ccc1)C1N(CCCO)C(=O)c2[nH]nc(c12)-c1ccccc1O
InChI:   InChI=1/C20H18ClN3O3/c21-13-6-3-5-12(11-13)19-16-17(14-7-1-2-8-15(14)26)22-23-18(16)20(27)24(19)9-4-10-25/h1-3,5-8,11,19,25-26H,4,9-10H2,(H,22,23)/t19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.835 g/mol  logS: -4.67103  SlogP: 3.4588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2245  Sterimol/B1: 2.49961  Sterimol/B2: 5.37475  Sterimol/B3: 5.90873
  Sterimol/B4: 8.40657  Sterimol/L: 15.6556 
 
 Surface and Volume Properties
  Accessible surface: 612.281  Positive charged surface: 348.811  Negative charged surface: 263.47  Volume: 347
  Hydrophobic surface: 416.604  Hydrophilic surface: 195.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.