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CHEMDIV-ZINC06796088

 MMsINC code: MMs01025272
Type: Neutral
Formula: C23H21N3O3
SMILES:   O1c2cccnc2N(CC(=O)NCc2ccc(cc2)C)C(=O)C1c1ccccc1
InChI:   InChI=1/C23H21N3O3/c1-16-9-11-17(12-10-16)14-25-20(27)15-26-22-19(8-5-13-24-22)29-21(23(26)28)18-6-3-2-4-7-18/h2-13,21H,14-15H2,1H3,(H,25,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.439 g/mol  logS: -4.91561  SlogP: 3.53502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540189  Sterimol/B1: 2.76497  Sterimol/B2: 4.51839  Sterimol/B3: 4.79461
  Sterimol/B4: 6.63777  Sterimol/L: 19.375 
 
 Surface and Volume Properties
  Accessible surface: 678.258  Positive charged surface: 413.042  Negative charged surface: 265.217  Volume: 370.125
  Hydrophobic surface: 575.269  Hydrophilic surface: 102.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.