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CHEMDIV-ZINC06819830

 MMsINC code: MMs01043305
Type: Neutral
Formula: C23H25N3O3
SMILES:   O1Cc2c(n(nc2)CC(=O)N(CC)c2ccccc2OCC)-c2cc(ccc12)C
InChI:   InChI=1/C23H25N3O3/c1-4-25(19-8-6-7-9-21(19)28-5-2)22(27)14-26-23-17(13-24-26)15-29-20-11-10-16(3)12-18(20)23/h6-13H,4-5,14-15H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -5.35205  SlogP: 4.73552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171581  Sterimol/B1: 2.54819  Sterimol/B2: 5.63397  Sterimol/B3: 6.24462
  Sterimol/B4: 7.02947  Sterimol/L: 15.2355 
 
 Surface and Volume Properties
  Accessible surface: 654.301  Positive charged surface: 432.367  Negative charged surface: 221.933  Volume: 387.75
  Hydrophobic surface: 550.99  Hydrophilic surface: 103.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.