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IBS-ZINC02348830

 MMsINC code: MMs01839697
Type: Neutral
Formula: C21H20ClN3O3
SMILES:   Clc1ccccc1C(=O)N\C(=C/c1c2c(n(c1)C)cccc2)\C(=O)NCCO
InChI:   InChI=1/C21H20ClN3O3/c1-25-13-14(15-6-3-5-9-19(15)25)12-18(21(28)23-10-11-26)24-20(27)16-7-2-4-8-17(16)22/h2-9,12-13,26H,10-11H2,1H3,(H,23,28)(H,24,27)/b18-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.862 g/mol  logS: -4.75851  SlogP: 3.0703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518835  Sterimol/B1: 3.61015  Sterimol/B2: 4.06491  Sterimol/B3: 5.70443
  Sterimol/B4: 8.65161  Sterimol/L: 15.8221 
 
 Surface and Volume Properties
  Accessible surface: 651.419  Positive charged surface: 378.169  Negative charged surface: 268.055  Volume: 367.125
  Hydrophobic surface: 534.562  Hydrophilic surface: 116.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.