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PUBCHEM-ZINC06247023

 MMsINC code: MMs03636706
Type: Neutral
Formula: C21H26N2O3
SMILES:   O(CC)c1ccccc1C(N1CCCCC1C(O)=O)c1ncc(cc1)C
InChI:   InChI=1/C21H26N2O3/c1-3-26-19-10-5-4-8-16(19)20(17-12-11-15(2)14-22-17)23-13-7-6-9-18(23)21(24)25/h4-5,8,10-12,14,18,20H,3,6-7,9,13H2,1-2H3,(H,24,25)/t18-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.45 g/mol  logS: -3.20706  SlogP: 3.91272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271761  Sterimol/B1: 3.18557  Sterimol/B2: 4.72559  Sterimol/B3: 6.11322
  Sterimol/B4: 6.27125  Sterimol/L: 15.0173 
 
 Surface and Volume Properties
  Accessible surface: 583.779  Positive charged surface: 406.045  Negative charged surface: 177.734  Volume: 353.375
  Hydrophobic surface: 508.674  Hydrophilic surface: 75.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.