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CHEMBRIDGE-ZINC01456858

 MMsINC code: MMs00694189
Type: Neutral
Formula: C22H21N3O2
SMILES:   O=C(NC(Cc1ccccc1)C(=O)NCc1cccnc1)c1ccccc1
InChI:   InChI=1/C22H21N3O2/c26-21(19-11-5-2-6-12-19)25-20(14-17-8-3-1-4-9-17)22(27)24-16-18-10-7-13-23-15-18/h1-13,15,20H,14,16H2,(H,24,27)(H,25,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.429 g/mol  logS: -4.04271  SlogP: 3.00547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595228  Sterimol/B1: 2.43716  Sterimol/B2: 3.53631  Sterimol/B3: 3.75766
  Sterimol/B4: 9.1902  Sterimol/L: 18.147 
 
 Surface and Volume Properties
  Accessible surface: 632.819  Positive charged surface: 393.212  Negative charged surface: 239.607  Volume: 357
  Hydrophobic surface: 554.146  Hydrophilic surface: 78.673
 
 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.