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PUBCHEM-ZINC01018241

 MMsINC code: MMs02758225
Type: Neutral
Formula: C20H21N3O2
SMILES:   O(C)c1ccc(NC(=O)c2cnn(c2C)-c2ccccc2CC)cc1
InChI:   InChI=1/C20H21N3O2/c1-4-15-7-5-6-8-19(15)23-14(2)18(13-21-23)20(24)22-16-9-11-17(25-3)12-10-16/h5-13H,4H2,1-3H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.407 g/mol  logS: -4.54824  SlogP: 4.00399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232834  Sterimol/B1: 2.47518  Sterimol/B2: 2.8174  Sterimol/B3: 3.48538
  Sterimol/B4: 7.34133  Sterimol/L: 19.7086 
 
 Surface and Volume Properties
  Accessible surface: 609.418  Positive charged surface: 399.335  Negative charged surface: 210.083  Volume: 333.75
  Hydrophobic surface: 538.447  Hydrophilic surface: 70.971
 
 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.