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ASINEX-ZINC01329928

 MMsINC code: MMs00236917
Type: Neutral
Formula: C20H22ClN3O2
SMILES:   Clc1cc(NC(=O)C2N(CCC2)C(=O)Nc2ccc(cc2)C)ccc1C
InChI:   InChI=1/C20H22ClN3O2/c1-13-5-8-15(9-6-13)23-20(26)24-11-3-4-18(24)19(25)22-16-10-7-14(2)17(21)12-16/h5-10,12,18H,3-4,11H2,1-2H3,(H,22,25)(H,23,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.868 g/mol  logS: -5.23969  SlogP: 4.59184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941022  Sterimol/B1: 2.3683  Sterimol/B2: 3.70337  Sterimol/B3: 5.22059
  Sterimol/B4: 10.1957  Sterimol/L: 16.7639 
 
 Surface and Volume Properties
  Accessible surface: 655.507  Positive charged surface: 386.44  Negative charged surface: 269.067  Volume: 355.5
  Hydrophobic surface: 599.735  Hydrophilic surface: 55.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.