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PUBCHEM-ZINC05687990

 MMsINC code: MMs03348822
Type: Neutral
Formula: C23H22ClN3O2
SMILES:   Clc1ccc(cc1)C(=O)NC(Cc1ccccc1)C(=O)NCCc1ncccc1
InChI:   InChI=1/C23H22ClN3O2/c24-19-11-9-18(10-12-19)22(28)27-21(16-17-6-2-1-3-7-17)23(29)26-15-13-20-8-4-5-14-25-20/h1-12,14,21H,13,15-16H2,(H,26,29)(H,27,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.901 g/mol  logS: -4.99139  SlogP: 3.43494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356908  Sterimol/B1: 2.72038  Sterimol/B2: 3.11203  Sterimol/B3: 3.2277
  Sterimol/B4: 10.0868  Sterimol/L: 19.7568 
 
 Surface and Volume Properties
  Accessible surface: 693.073  Positive charged surface: 394.03  Negative charged surface: 299.043  Volume: 389.125
  Hydrophobic surface: 626.721  Hydrophilic surface: 66.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.