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IBS-ZINC02226558

 MMsINC code: MMs01808749
Type: Neutral
Formula: C23H21ClN4O4
SMILES:   Clc1ccc(OCC(=O)Nc2cc3nc(n(c3cc2)C)CCNC(=O)c2occc2)cc1
InChI:   InChI=1/C23H21ClN4O4/c1-28-19-9-6-16(26-22(29)14-32-17-7-4-15(24)5-8-17)13-18(19)27-21(28)10-11-25-23(30)20-3-2-12-31-20/h2-9,12-13H,10-11,14H2,1H3,(H,25,30)(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.898 g/mol  logS: -6.03858  SlogP: 4.16887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136863  Sterimol/B1: 2.30042  Sterimol/B2: 3.13904  Sterimol/B3: 3.82794
  Sterimol/B4: 6.99912  Sterimol/L: 27.4402 
 
 Surface and Volume Properties
  Accessible surface: 765.389  Positive charged surface: 429.089  Negative charged surface: 336.301  Volume: 410.625
  Hydrophobic surface: 626.815  Hydrophilic surface: 138.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.