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PUBCHEM-ZINC03760566

 MMsINC code: MMs03073237
Type: Neutral
Formula: C21H26N2O3
SMILES:   O(CC)c1cc(ccc1)C(N1CCC(CC1)C(O)=O)c1ncc(cc1)C
InChI:   InChI=1/C21H26N2O3/c1-3-26-18-6-4-5-17(13-18)20(19-8-7-15(2)14-22-19)23-11-9-16(10-12-23)21(24)25/h4-8,13-14,16,20H,3,9-12H2,1-2H3,(H,24,25)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.45 g/mol  logS: -2.76177  SlogP: 3.77022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107472  Sterimol/B1: 2.70334  Sterimol/B2: 4.94309  Sterimol/B3: 5.36328
  Sterimol/B4: 9.16395  Sterimol/L: 16.6307 
 
 Surface and Volume Properties
  Accessible surface: 641.569  Positive charged surface: 454.118  Negative charged surface: 187.451  Volume: 357.625
  Hydrophobic surface: 519.329  Hydrophilic surface: 122.24
 
 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.