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CHEMBRIDGE-ZINC04839552

MMsINC code: MMs00797220

Type: Neutral
Formula: C17H19N3O3
SMILES:   o1cccc1C(=O)N1CCN(CC1)C(=O)Nc1cc(ccc1)C
InChI:   InChI=1/C17H19N3O3/c1-13-4-2-5-14(12-13)18-17(22)20-9-7-19(8-10-20)16(21)15-6-3-11-23-15/h2-6,11-12H,7-10H2,1H3,(H,18,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=89.8317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.357 g/mol  logS: -3.53101  SlogP: 2.57792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202566  Sterimol/B1: 2.571  Sterimol/B2: 3.03001  Sterimol/B3: 3.62944
  Sterimol/B4: 5.69083  Sterimol/L: 18.7223 
 
 Surface and Volume Properties
  Accessible surface: 562.187  Positive charged surface: 356.634  Negative charged surface: 205.553  Volume: 298.25
  Hydrophobic surface: 495.071  Hydrophilic surface: 67.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.