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PUBCHEM-ZINC00751930

 MMsINC code: MMs02737447
Type: Neutral
Formula: C21H19ClN4O3
SMILES:   Clc1ccccc1C(=O)Nc1n(ncc1C(=O)N1CCOCC1)-c1ccccc1
InChI:   InChI=1/C21H19ClN4O3/c22-18-9-5-4-8-16(18)20(27)24-19-17(21(28)25-10-12-29-13-11-25)14-23-26(19)15-6-2-1-3-7-15/h1-9,14H,10-13H2,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.861 g/mol  logS: -4.88595  SlogP: 3.2504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864896  Sterimol/B1: 2.80785  Sterimol/B2: 3.08793  Sterimol/B3: 4.60111
  Sterimol/B4: 9.83376  Sterimol/L: 14.4246 
 
 Surface and Volume Properties
  Accessible surface: 629.305  Positive charged surface: 388.513  Negative charged surface: 240.792  Volume: 367.125
  Hydrophobic surface: 560.697  Hydrophilic surface: 68.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.