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CHEMDIV-ZINC03648817

 MMsINC code: MMs00913823
Type: Neutral
Formula: C24H27N3O2
SMILES:   O(CC(=O)Nc1cc2c(nc(N3CCCCC3)cc2C)cc1)c1cc(ccc1)C
InChI:   InChI=1/C24H27N3O2/c1-17-7-6-8-20(13-17)29-16-24(28)25-19-9-10-22-21(15-19)18(2)14-23(26-22)27-11-4-3-5-12-27/h6-10,13-15H,3-5,11-12,16H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.499 g/mol  logS: -5.96089  SlogP: 4.85944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180424  Sterimol/B1: 2.37947  Sterimol/B2: 2.62123  Sterimol/B3: 4.31808
  Sterimol/B4: 7.48975  Sterimol/L: 22.2259 
 
 Surface and Volume Properties
  Accessible surface: 706.945  Positive charged surface: 479.828  Negative charged surface: 222.238  Volume: 391.875
  Hydrophobic surface: 627.295  Hydrophilic surface: 79.65
 
 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.