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PUBCHEM-ZINC06247506

 MMsINC code: MMs03637172
Type: Neutral
Formula: C22H28N2O3
SMILES:   O(C)c1cc(ccc1)C(N1CCCCC1C(O)=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C22H28N2O3/c1-23(2)18-12-10-16(11-13-18)21(17-7-6-8-19(15-17)27-3)24-14-5-4-9-20(24)22(25)26/h6-8,10-13,15,20-21H,4-5,9,14H2,1-3H3,(H,25,26)/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.477 g/mol  logS: -3.75201  SlogP: 3.8852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156357  Sterimol/B1: 2.83908  Sterimol/B2: 4.98727  Sterimol/B3: 5.73234
  Sterimol/B4: 8.2814  Sterimol/L: 15.0152 
 
 Surface and Volume Properties
  Accessible surface: 626.1  Positive charged surface: 491.736  Negative charged surface: 134.364  Volume: 368.5
  Hydrophobic surface: 558.079  Hydrophilic surface: 68.021
 
 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.