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PUBCHEM-ZINC04189973

 MMsINC code: MMs03097751
Type: Neutral
Formula: C22H27Cl2N5O2
SMILES:   Clc1c(NC(=O)Nc2ccc(N3CCN(CC3)C(=O)NCCCC)cc2)cccc1Cl
InChI:   InChI=1/C22H27Cl2N5O2/c1-2-3-11-25-22(31)29-14-12-28(13-15-29)17-9-7-16(8-10-17)26-21(30)27-19-6-4-5-18(23)20(19)24/h4-10H,2-3,11-15H2,1H3,(H,25,31)(H2,26,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.397 g/mol  logS: -5.74888  SlogP: 5.2691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361274  Sterimol/B1: 2.18213  Sterimol/B2: 4.11833  Sterimol/B3: 4.60126
  Sterimol/B4: 7.56378  Sterimol/L: 24.9787 
 
 Surface and Volume Properties
  Accessible surface: 769.856  Positive charged surface: 475.97  Negative charged surface: 293.886  Volume: 423.5
  Hydrophobic surface: 640.064  Hydrophilic surface: 129.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.