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PUBCHEM-ZINC06351098

 MMsINC code: MMs03681091
Type: Neutral
Formula: C21H26N2O3
SMILES:   O(C)c1cc(ccc1)C(N1CC(CCC1)C(O)=O)c1ncc(cc1)CC
InChI:   InChI=1/C21H26N2O3/c1-3-15-9-10-19(22-13-15)20(16-6-4-8-18(12-16)26-2)23-11-5-7-17(14-23)21(24)25/h4,6,8-10,12-13,17,20H,3,5,7,11,14H2,1-2H3,(H,24,25)/t17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.45 g/mol  logS: -2.94978  SlogP: 3.63407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115584  Sterimol/B1: 2.66039  Sterimol/B2: 3.4999  Sterimol/B3: 4.32811
  Sterimol/B4: 10.3837  Sterimol/L: 15.117 
 
 Surface and Volume Properties
  Accessible surface: 629.702  Positive charged surface: 455.963  Negative charged surface: 173.739  Volume: 356.875
  Hydrophobic surface: 504.211  Hydrophilic surface: 125.491
 
 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.