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CHEMDIV-ZINC05004845

 MMsINC code: MMs00977733
Type: Neutral
Formula: C21H19N3O3
SMILES:   O1c2c(-c3n(ncc3C1=O)CC(=O)NCc1ccc(cc1)CC)cccc2
InChI:   InChI=1/C21H19N3O3/c1-2-14-7-9-15(10-8-14)11-22-19(25)13-24-20-16-5-3-4-6-18(16)27-21(26)17(20)12-23-24/h3-10,12H,2,11,13H2,1H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.401 g/mol  logS: -5.92002  SlogP: 3.49427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272889  Sterimol/B1: 2.74866  Sterimol/B2: 3.66841  Sterimol/B3: 5.32366
  Sterimol/B4: 5.84766  Sterimol/L: 19.0987 
 
 Surface and Volume Properties
  Accessible surface: 628.632  Positive charged surface: 384.126  Negative charged surface: 244.507  Volume: 343.625
  Hydrophobic surface: 477.458  Hydrophilic surface: 151.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.