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CHEMDIV-ZINC06803437

 MMsINC code: MMs01030592
Type: Neutral
Formula: C24H28N2O2
SMILES:   OC(=O)c1n(c2c(cccc2)c1CNC1CCCCCC1)Cc1ccccc1
InChI:   InChI=1/C24H28N2O2/c27-24(28)23-21(16-25-19-12-6-1-2-7-13-19)20-14-8-9-15-22(20)26(23)17-18-10-4-3-5-11-18/h3-5,8-11,14-15,19,25H,1-2,6-7,12-13,16-17H2,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.5 g/mol  logS: -5.18587  SlogP: 5.733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751053  Sterimol/B1: 2.28426  Sterimol/B2: 3.47494  Sterimol/B3: 5.29858
  Sterimol/B4: 8.01936  Sterimol/L: 17.3895 
 
 Surface and Volume Properties
  Accessible surface: 641.215  Positive charged surface: 410.892  Negative charged surface: 225.81  Volume: 384.625
  Hydrophobic surface: 548.179  Hydrophilic surface: 93.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.