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IBS-ZINC01323307

MMsINC code: MMs01767409

Type: Neutral
Formula: C20H21N3O3
SMILES:   O(C)c1cc2C=C(CN(C(=O)c3ccncc3)C(C)C)C(=O)Nc2cc1
InChI:   InChI=1/C20H21N3O3/c1-13(2)23(20(25)14-6-8-21-9-7-14)12-16-10-15-11-17(26-3)4-5-18(15)22-19(16)24/h4-11,13H,12H2,1-3H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=249.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.406 g/mol  logS: -3.50592  SlogP: 2.9765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125927  Sterimol/B1: 3.93643  Sterimol/B2: 4.15971  Sterimol/B3: 4.16302
  Sterimol/B4: 7.18982  Sterimol/L: 15.292 
 
 Surface and Volume Properties
  Accessible surface: 570.148  Positive charged surface: 400.495  Negative charged surface: 169.653  Volume: 330.75
  Hydrophobic surface: 429.638  Hydrophilic surface: 140.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.