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PUBCHEM-ZINC06613774

 MMsINC code: MMs03818852
Type: Neutral
Formula: C20H24N2O2
SMILES:   OC(=O)C1N(CCCC1)C(c1ncccc1C)c1ccc(cc1)C
InChI:   InChI=1/C20H24N2O2/c1-14-8-10-16(11-9-14)19(18-15(2)6-5-12-21-18)22-13-4-3-7-17(22)20(23)24/h5-6,8-12,17,19H,3-4,7,13H2,1-2H3,(H,23,24)/t17-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.424 g/mol  logS: -3.30339  SlogP: 3.82244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.38568  Sterimol/B1: 2.51592  Sterimol/B2: 3.60016  Sterimol/B3: 5.61795
  Sterimol/B4: 8.21945  Sterimol/L: 12.8246 
 
 Surface and Volume Properties
  Accessible surface: 557.621  Positive charged surface: 378.512  Negative charged surface: 179.11  Volume: 324.625
  Hydrophobic surface: 491.172  Hydrophilic surface: 66.449
 
 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.