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PUBCHEM-ZINC03761678

 MMsINC code: MMs03073657
Type: Neutral
Formula: C20H24N2O3
SMILES:   O(C)c1cc(ccc1)C(N1CCC(CC1)C(O)=O)c1ccncc1C
InChI:   InChI=1/C20H24N2O3/c1-14-13-21-9-6-18(14)19(16-4-3-5-17(12-16)25-2)22-10-7-15(8-11-22)20(23)24/h3-6,9,12-13,15,19H,7-8,10-11H2,1-2H3,(H,23,24)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.423 g/mol  logS: -2.28164  SlogP: 3.38012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145921  Sterimol/B1: 2.10543  Sterimol/B2: 3.78275  Sterimol/B3: 5.83166
  Sterimol/B4: 7.38373  Sterimol/L: 16.198 
 
 Surface and Volume Properties
  Accessible surface: 574.865  Positive charged surface: 428.119  Negative charged surface: 146.746  Volume: 333.75
  Hydrophobic surface: 459.336  Hydrophilic surface: 115.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.