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PUBCHEM-ZINC06044731

 MMsINC code: MMs03511166
Type: Neutral
Formula: C20H24N2O2
SMILES:   OC(=O)C1N(CCCC1)C(c1cc(ccc1)C)c1ncc(cc1)C
InChI:   InChI=1/C20H24N2O2/c1-14-6-5-7-16(12-14)19(17-10-9-15(2)13-21-17)22-11-4-3-8-18(22)20(23)24/h5-7,9-10,12-13,18-19H,3-4,8,11H2,1-2H3,(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)=118.762 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: 0.253054  Sterimol/B1: 2.45449  Sterimol/B2: 3.11601  Sterimol/B3: 5.70356
  Sterimol/B4: 9.44822  Sterimol/L: 13.5885 
 
 Surface and Volume Properties
  Accessible surface: 572.091  Positive charged surface: 401.391  Negative charged surface: 170.7  Volume: 328.875
  Hydrophobic surface: 508.823  Hydrophilic surface: 63.268
 
 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.