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PUBCHEM-ZINC06044423

 MMsINC code: MMs03510844
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)=126.749 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: 0.196739  Sterimol/B1: 3.17949  Sterimol/B2: 3.77055  Sterimol/B3: 5.53349
  Sterimol/B4: 7.25277  Sterimol/L: 15.0876 
 
 Surface and Volume Properties
  Accessible surface: 552.211  Positive charged surface: 374.451  Negative charged surface: 177.76  Volume: 325.125
  Hydrophobic surface: 485.735  Hydrophilic surface: 66.476
 
 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.