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CHEMBRIDGE-ZINC03215249

 MMsINC code: MMs00752839
Type: Neutral
Formula: C22H23N3O2
SMILES:   O(C)c1ccc(cc1)-c1nn(cc1C(=O)N1CCCCC1)-c1ccccc1
InChI:   InChI=1/C22H23N3O2/c1-27-19-12-10-17(11-13-19)21-20(22(26)24-14-6-3-7-15-24)16-25(23-21)18-8-4-2-5-9-18/h2,4-5,8-13,16H,3,6-7,14-15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.445 g/mol  logS: -4.77864  SlogP: 4.174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630137  Sterimol/B1: 2.99381  Sterimol/B2: 3.65642  Sterimol/B3: 4.35137
  Sterimol/B4: 9.41974  Sterimol/L: 17.352 
 
 Surface and Volume Properties
  Accessible surface: 630.933  Positive charged surface: 411.892  Negative charged surface: 219.042  Volume: 360.875
  Hydrophobic surface: 572.725  Hydrophilic surface: 58.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.