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CHEMBRIDGE-ZINC00299969

 MMsINC code: MMs00603733
Type: Neutral
Formula: C21H21N3O2
SMILES:   O(C(=O)c1cnc(nc1Nc1cc(ccc1C)C)-c1ccccc1)CC
InChI:   InChI=1/C21H21N3O2/c1-4-26-21(25)17-13-22-19(16-8-6-5-7-9-16)24-20(17)23-18-12-14(2)10-11-15(18)3/h5-13H,4H2,1-3H3,(H,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.418 g/mol  logS: -6.24831  SlogP: 4.68074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194494  Sterimol/B1: 2.69366  Sterimol/B2: 2.84856  Sterimol/B3: 5.23523
  Sterimol/B4: 8.55986  Sterimol/L: 16.1942 
 
 Surface and Volume Properties
  Accessible surface: 612.546  Positive charged surface: 394.546  Negative charged surface: 212.237  Volume: 345.125
  Hydrophobic surface: 530.644  Hydrophilic surface: 81.902
 
 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.