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CHEMDIV-ZINC04920985

MMsINC code: MMs00967739

Type: Neutral
Formula: C22H25N3O2
SMILES:   o1nc(nc1CCC(=O)N(CCC)c1ccccc1C)-c1ccc(cc1)C
InChI:   InChI=1/C22H25N3O2/c1-4-15-25(19-8-6-5-7-17(19)3)21(26)14-13-20-23-22(24-27-20)18-11-9-16(2)10-12-18/h5-12H,4,13-15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=106.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.461 g/mol  logS: -6.15449  SlogP: 4.72921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654612  Sterimol/B1: 2.16009  Sterimol/B2: 2.43258  Sterimol/B3: 6.1593
  Sterimol/B4: 7.49553  Sterimol/L: 20.5915 
 
 Surface and Volume Properties
  Accessible surface: 671.053  Positive charged surface: 403.428  Negative charged surface: 267.624  Volume: 370.625
  Hydrophobic surface: 579.009  Hydrophilic surface: 92.044
 
 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.