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ANALYTICONDISCOVERY-ZINC04235990

 MMsINC code: MMs00031746
Type: Neutral
Formula: C20H18ClN3O4
SMILES:   Clc1cc2NC(=O)C3N(CCN(C3)C(=O)C(O)c3ccccc3)C(=O)c2cc1
InChI:   InChI=1/C20H18ClN3O4/c21-13-6-7-14-15(10-13)22-18(26)16-11-23(8-9-24(16)19(14)27)20(28)17(25)12-4-2-1-3-5-12/h1-7,10,16-17,25H,8-9,11H2,(H,22,26)/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.834 g/mol  logS: -4.29102  SlogP: 1.7742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895142  Sterimol/B1: 2.26117  Sterimol/B2: 3.93415  Sterimol/B3: 4.16251
  Sterimol/B4: 6.10464  Sterimol/L: 18.3652 
 
 Surface and Volume Properties
  Accessible surface: 602.516  Positive charged surface: 315.074  Negative charged surface: 287.441  Volume: 342.5
  Hydrophobic surface: 441.76  Hydrophilic surface: 160.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.