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PUBCHEM-ZINC06044438

 MMsINC code: MMs03510859
Type: Neutral
Formula: C20H24N2O2
SMILES:   OC(=O)C1N(CCCC1)C(Cc1ncccc1)c1ccc(cc1)C
InChI:   InChI=1/C20H24N2O2/c1-15-8-10-16(11-9-15)19(14-17-6-2-4-12-21-17)22-13-5-3-7-18(22)20(23)24/h2,4,6,8-12,18-19H,3,5,7,13-14H2,1H3,(H,23,24)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.424 g/mol  logS: -3.20439  SlogP: 3.70839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211199  Sterimol/B1: 4.01185  Sterimol/B2: 4.49022  Sterimol/B3: 5.35408
  Sterimol/B4: 5.38821  Sterimol/L: 14.9279 
 
 Surface and Volume Properties
  Accessible surface: 545.118  Positive charged surface: 364.177  Negative charged surface: 180.941  Volume: 327.875
  Hydrophobic surface: 472.761  Hydrophilic surface: 72.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.