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IBS-ZINC02355840

 MMsINC code: MMs01841793
Type: Neutral
Formula: C19H16ClN3O3
SMILES:   Clc1cc(N2C(=O)C(C3NCCc4c3cccc4)C(=O)NC2=O)ccc1
InChI:   InChI=1/C19H16ClN3O3/c20-12-5-3-6-13(10-12)23-18(25)15(17(24)22-19(23)26)16-14-7-2-1-4-11(14)8-9-21-16/h1-7,10,15-16,21H,8-9H2,(H,22,24,26)/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.808 g/mol  logS: -4.45514  SlogP: 2.52147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.299543  Sterimol/B1: 2.45587  Sterimol/B2: 3.5094  Sterimol/B3: 6.23186
  Sterimol/B4: 8.26524  Sterimol/L: 12.2972 
 
 Surface and Volume Properties
  Accessible surface: 558.836  Positive charged surface: 298.916  Negative charged surface: 259.92  Volume: 320.625
  Hydrophobic surface: 432.54  Hydrophilic surface: 126.296
 
 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.