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CHEMDIV-ZINC03055971

 MMsINC code: MMs00908836
Type: Neutral
Formula: C22H24ClN3O2
SMILES:   Clc1cc2c(N(CC(=O)NCCCC)C(=O)C(N=C2c2ccccc2)C)cc1
InChI:   InChI=1/C22H24ClN3O2/c1-3-4-12-24-20(27)14-26-19-11-10-17(23)13-18(19)21(25-15(2)22(26)28)16-8-6-5-7-9-16/h5-11,13,15H,3-4,12,14H2,1-2H3,(H,24,27)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.906 g/mol  logS: -6.07567  SlogP: 3.8288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676959  Sterimol/B1: 2.96476  Sterimol/B2: 5.47974  Sterimol/B3: 5.70453
  Sterimol/B4: 6.19071  Sterimol/L: 19.8122 
 
 Surface and Volume Properties
  Accessible surface: 682.833  Positive charged surface: 407.798  Negative charged surface: 275.035  Volume: 380
  Hydrophobic surface: 566.014  Hydrophilic surface: 116.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.