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PUBCHEM-ZINC06268055

 MMsINC code: MMs03648947
Type: Neutral
Formula: C20H24N2O2
SMILES:   OC(=O)C1N(CCCC1)C(Cc1ncccc1)c1cc(ccc1)C
InChI:   InChI=1/C20H24N2O2/c1-15-7-6-8-16(13-15)19(14-17-9-2-4-11-21-17)22-12-5-3-10-18(22)20(23)24/h2,4,6-9,11,13,18-19H,3,5,10,12,14H2,1H3,(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)=114.731 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: 0.231952  Sterimol/B1: 3.57536  Sterimol/B2: 4.43719  Sterimol/B3: 4.81047
  Sterimol/B4: 6.45496  Sterimol/L: 14.0972 
 
 Surface and Volume Properties
  Accessible surface: 550.286  Positive charged surface: 367.958  Negative charged surface: 182.328  Volume: 328.875
  Hydrophobic surface: 478.086  Hydrophilic surface: 72.2
 
 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.