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CHEMDIV-ZINC06819569

MMsINC code: MMs01043105

Type: Neutral
Formula: C21H21N3O3
SMILES:   O1Cc2c(n(nc2)CC(=O)N(C)c2ccc(OC)cc2)-c2cc(ccc12)C
InChI:   InChI=1/C21H21N3O3/c1-14-4-9-19-18(10-14)21-15(13-27-19)11-22-24(21)12-20(25)23(2)16-5-7-17(26-3)8-6-16/h4-11H,12-13H2,1-3H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=126.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.417 g/mol  logS: -4.69763  SlogP: 3.95532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13359  Sterimol/B1: 2.38192  Sterimol/B2: 3.94863  Sterimol/B3: 4.85899
  Sterimol/B4: 9.43527  Sterimol/L: 16.5813 
 
 Surface and Volume Properties
  Accessible surface: 611.535  Positive charged surface: 426.243  Negative charged surface: 185.291  Volume: 349.5
  Hydrophobic surface: 534.884  Hydrophilic surface: 76.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.