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AURORAFEINCHEMIE-ZINC05210419

 MMsINC code: MMs00472902
Type: Neutral
Formula: C20H21N3O3
SMILES:   O=C1N(C(Cc2ccccc2)C(=O)NCCC)C(=O)Nc2c1cccc2
InChI:   InChI=1/C20H21N3O3/c1-2-12-21-18(24)17(13-14-8-4-3-5-9-14)23-19(25)15-10-6-7-11-16(15)22-20(23)26/h3-11,17H,2,12-13H2,1H3,(H,21,24)(H,22,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.406 g/mol  logS: -4.36283  SlogP: 2.81177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999275  Sterimol/B1: 3.72275  Sterimol/B2: 3.9316  Sterimol/B3: 4.00818
  Sterimol/B4: 7.84391  Sterimol/L: 16.5257 
 
 Surface and Volume Properties
  Accessible surface: 601.342  Positive charged surface: 361.956  Negative charged surface: 239.386  Volume: 337.75
  Hydrophobic surface: 481.514  Hydrophilic surface: 119.828
 
 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.