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CHEMBRIDGE-ZINC00619500

 MMsINC code: MMs00635767
Type: Neutral
Formula: C21H21N3O2
SMILES:   o1c(nnc1-c1ccccc1)-c1cc(NC(=O)C2CCCCC2)ccc1
InChI:   InChI=1/C21H21N3O2/c25-19(15-8-3-1-4-9-15)22-18-13-7-12-17(14-18)21-24-23-20(26-21)16-10-5-2-6-11-16/h2,5-7,10-15H,1,3-4,8-9H2,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.418 g/mol  logS: -8.09418  SlogP: 4.9224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247468  Sterimol/B1: 3.55338  Sterimol/B2: 3.67029  Sterimol/B3: 3.76902
  Sterimol/B4: 7.62802  Sterimol/L: 19.6902 
 
 Surface and Volume Properties
  Accessible surface: 632.972  Positive charged surface: 389.995  Negative charged surface: 242.977  Volume: 341
  Hydrophobic surface: 536.682  Hydrophilic surface: 96.29
 
 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.