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PUBCHEM-ZINC05684621

 MMsINC code: MMs03346892
Type: Neutral
Formula: C22H21N3O3
SMILES:   O(CC(NC(=O)Nc1ccccc1)c1ccccc1)C(=O)Nc1ccccc1
InChI:   InChI=1/C22H21N3O3/c26-21(23-18-12-6-2-7-13-18)25-20(17-10-4-1-5-11-17)16-28-22(27)24-19-14-8-3-9-15-19/h1-15,20H,16H2,(H,24,27)(H2,23,25,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.428 g/mol  logS: -5.26934  SlogP: 4.8936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846602  Sterimol/B1: 2.41837  Sterimol/B2: 3.19135  Sterimol/B3: 4.68673
  Sterimol/B4: 8.99029  Sterimol/L: 19.9188 
 
 Surface and Volume Properties
  Accessible surface: 672.413  Positive charged surface: 402.636  Negative charged surface: 269.777  Volume: 364.625
  Hydrophobic surface: 578.424  Hydrophilic surface: 93.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.