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CHEMSTAR-ZINC04121224

 MMsINC code: MMs01106684
Type: Neutral
Formula: C22H25Cl2N3O3
SMILES:   Clc1cc(Cl)ccc1OCC(=O)Nc1ccc(N2CCN(CC2)C(=O)CCC)cc1
InChI:   InChI=1/C22H25Cl2N3O3/c1-2-3-22(29)27-12-10-26(11-13-27)18-7-5-17(6-8-18)25-21(28)15-30-20-9-4-16(23)14-19(20)24/h4-9,14H,2-3,10-13,15H2,1H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.366 g/mol  logS: -5.76745  SlogP: 4.4596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290014  Sterimol/B1: 2.2862  Sterimol/B2: 2.35526  Sterimol/B3: 5.80976
  Sterimol/B4: 6.0332  Sterimol/L: 25.446 
 
 Surface and Volume Properties
  Accessible surface: 744.446  Positive charged surface: 438.113  Negative charged surface: 306.333  Volume: 408.5
  Hydrophobic surface: 630.537  Hydrophilic surface: 113.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.