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CHEMBLOCK-ZINC01407287

 MMsINC code: MMs00518320
Type: Neutral
Formula: C22H21N3O2
SMILES:   O(C)c1ccc(cc1)CNc1nc2CC(CC(=O)c2cn1)c1ccccc1
InChI:   InChI=1/C22H21N3O2/c1-27-18-9-7-15(8-10-18)13-23-22-24-14-19-20(25-22)11-17(12-21(19)26)16-5-3-2-4-6-16/h2-10,14,17H,11-13H2,1H3,(H,23,24,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.429 g/mol  logS: -4.73177  SlogP: 4.27637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457782  Sterimol/B1: 2.47037  Sterimol/B2: 3.24663  Sterimol/B3: 4.5816
  Sterimol/B4: 7.45597  Sterimol/L: 20.4305 
 
 Surface and Volume Properties
  Accessible surface: 653.399  Positive charged surface: 440.174  Negative charged surface: 213.226  Volume: 352.75
  Hydrophobic surface: 551.908  Hydrophilic surface: 101.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.