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PUBCHEM-ZINC00399527

MMsINC code: MMs02675189

Type: Neutral
Formula: C21H20N2O3
SMILES:   O(Cc1ccccc1)C(=O)NC(C(=O)Nc1c2c(ccc1)cccc2)C
InChI:   InChI=1/C21H20N2O3/c1-15(22-21(25)26-14-16-8-3-2-4-9-16)20(24)23-19-13-7-11-17-10-5-6-12-18(17)19/h2-13,15H,14H2,1H3,(H,22,25)(H,23,24)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=79.5825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.402 g/mol  logS: -5.80935  SlogP: 4.3596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467732  Sterimol/B1: 2.2039  Sterimol/B2: 2.31972  Sterimol/B3: 5.67731
  Sterimol/B4: 6.92933  Sterimol/L: 20.2203 
 
 Surface and Volume Properties
  Accessible surface: 648.256  Positive charged surface: 366.318  Negative charged surface: 271.023  Volume: 339.875
  Hydrophobic surface: 540.297  Hydrophilic surface: 107.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.