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CHEMDIV-ZINC06737904

 MMsINC code: MMs01006173
Type: Neutral
Formula: C22H23N3O3
SMILES:   O1CCN(CC1)c1cc(NCC(C)C)c2c3c1noc3-c1c(cccc1)C2=O
InChI:   InChI=1/C22H23N3O3/c1-13(2)12-23-16-11-17(25-7-9-27-10-8-25)20-19-18(16)21(26)14-5-3-4-6-15(14)22(19)28-24-20/h3-6,11,13,23H,7-10,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=207.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.444 g/mol  logS: -5.4465  SlogP: 3.9437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701008  Sterimol/B1: 2.5728  Sterimol/B2: 2.66391  Sterimol/B3: 4.5121
  Sterimol/B4: 10.23  Sterimol/L: 15.3766 
 
 Surface and Volume Properties
  Accessible surface: 623.134  Positive charged surface: 432.281  Negative charged surface: 184.882  Volume: 360
  Hydrophobic surface: 494.53  Hydrophilic surface: 128.604
 
 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.