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IBS-ZINC02116626

MMsINC code: MMs01788929

Type: Neutral
Formula: C21H21N3O3
SMILES:   O(C)c1cc2c([nH]cc2C(N2CCC2=O)C(=O)Nc2ccccc2C)cc1
InChI:   InChI=1/C21H21N3O3/c1-13-5-3-4-6-17(13)23-21(26)20(24-10-9-19(24)25)16-12-22-18-8-7-14(27-2)11-15(16)18/h3-8,11-12,20,22H,9-10H2,1-2H3,(H,23,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=114.14 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.417 g/mol  logS: -3.95296  SlogP: 3.49252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133366  Sterimol/B1: 3.72852  Sterimol/B2: 3.78459  Sterimol/B3: 4.10891
  Sterimol/B4: 9.79636  Sterimol/L: 13.7339 
 
 Surface and Volume Properties
  Accessible surface: 605.382  Positive charged surface: 327.072  Negative charged surface: 191.704  Volume: 348.25
  Hydrophobic surface: 497.499  Hydrophilic surface: 107.883
 
 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.