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PUBCHEM-ZINC06570470

 MMsINC code: MMs03803011
Type: Neutral
Formula: C20H24N2O2
SMILES:   OC(=O)C1N(CCCC1)C(c1ccccc1)c1ncc(cc1)CC
InChI:   InChI=1/C20H24N2O2/c1-2-15-11-12-17(21-14-15)19(16-8-4-3-5-9-16)22-13-7-6-10-18(22)20(23)24/h3-5,8-9,11-12,14,18-19H,2,6-7,10,13H2,1H3,(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)=109.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.424 g/mol  logS: -3.34469  SlogP: 3.76797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187071  Sterimol/B1: 2.98199  Sterimol/B2: 4.96583  Sterimol/B3: 5.49545
  Sterimol/B4: 6.57073  Sterimol/L: 14.0569 
 
 Surface and Volume Properties
  Accessible surface: 573.033  Positive charged surface: 398.606  Negative charged surface: 174.427  Volume: 329.125
  Hydrophobic surface: 484.352  Hydrophilic surface: 88.681
 
 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.