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CHEMDIV-ZINC04563085

 MMsINC code: MMs00937163
Type: Neutral
Formula: C24H27N3O3
SMILES:   O(C)c1cc(ccc1OC)C(=O)Nc1cc2c(nc(N3CCCCC3)cc2C)cc1
InChI:   InChI=1/C24H27N3O3/c1-16-13-23(27-11-5-4-6-12-27)26-20-9-8-18(15-19(16)20)25-24(28)17-7-10-21(29-2)22(14-17)30-3/h7-10,13-15H,4-6,11-12H2,1-3H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.498 g/mol  logS: -5.51091  SlogP: 4.80302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241378  Sterimol/B1: 2.63276  Sterimol/B2: 2.74439  Sterimol/B3: 4.23543
  Sterimol/B4: 7.22901  Sterimol/L: 22.1974 
 
 Surface and Volume Properties
  Accessible surface: 708.993  Positive charged surface: 527.765  Negative charged surface: 176.558  Volume: 399.625
  Hydrophobic surface: 629.925  Hydrophilic surface: 79.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.