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CHEMBRIDGE-ZINC04750146

 MMsINC code: MMs00783619
Type: Neutral
Formula: C24H27N3O2
SMILES:   O(CC(=O)Nc1c(n(nc1C)Cc1ccccc1C)C)c1cc2CCCc2cc1
InChI:   InChI=1/C24H27N3O2/c1-16-7-4-5-8-21(16)14-27-18(3)24(17(2)26-27)25-23(28)15-29-22-12-11-19-9-6-10-20(19)13-22/h4-5,7-8,11-13H,6,9-10,14-15H2,1-3H3,(H,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.499 g/mol  logS: -5.99136  SlogP: 4.6292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379711  Sterimol/B1: 3.26364  Sterimol/B2: 3.66807  Sterimol/B3: 3.67953
  Sterimol/B4: 6.79363  Sterimol/L: 21.4319 
 
 Surface and Volume Properties
  Accessible surface: 705.225  Positive charged surface: 455.394  Negative charged surface: 249.831  Volume: 396
  Hydrophobic surface: 636.449  Hydrophilic surface: 68.776
 
 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.