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PUBCHEM-ZINC04230166

 MMsINC code: MMs03104658
Type: Neutral
Formula: C23H23ClN4O3
SMILES:   Clc1nc2c(cc1\C=N\NC(=O)CNC(=O)c1ccc(OCCCC)cc1)cccc2
InChI:   InChI=1/C23H23ClN4O3/c1-2-3-12-31-19-10-8-16(9-11-19)23(30)25-15-21(29)28-26-14-18-13-17-6-4-5-7-20(17)27-22(18)24/h4-11,13-14H,2-3,12,15H2,1H3,(H,25,30)(H,28,29)/b26-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.915 g/mol  logS: -6.43939  SlogP: 3.9472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00306957  Sterimol/B1: 2.3752  Sterimol/B2: 2.37606  Sterimol/B3: 2.5734
  Sterimol/B4: 9.00044  Sterimol/L: 25.2936 
 
 Surface and Volume Properties
  Accessible surface: 764.37  Positive charged surface: 458.453  Negative charged surface: 300.382  Volume: 412.375
  Hydrophobic surface: 586.539  Hydrophilic surface: 177.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.