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ENAMINE-ZINC05577467

 MMsINC code: MMs01624809
Type: Neutral
Formula: C23H20ClN3O2
SMILES:   Clc1cc(NC(=O)C=2C(NC(=O)NC=2C)c2c3c(ccc2)cccc3)c(cc1)C
InChI:   InChI=1/C23H20ClN3O2/c1-13-10-11-16(24)12-19(13)26-22(28)20-14(2)25-23(29)27-21(20)18-9-5-7-15-6-3-4-8-17(15)18/h3-12,21H,1-2H3,(H,26,28)(H2,25,27,29)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.885 g/mol  logS: -6.87846  SlogP: 5.16372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.275229  Sterimol/B1: 2.38443  Sterimol/B2: 5.62862  Sterimol/B3: 6.01068
  Sterimol/B4: 6.96793  Sterimol/L: 14.6141 
 
 Surface and Volume Properties
  Accessible surface: 598.582  Positive charged surface: 310.585  Negative charged surface: 282.474  Volume: 371.625
  Hydrophobic surface: 488.664  Hydrophilic surface: 109.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.