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PUBCHEM-ZINC06713651

 MMsINC code: MMs03847591
Type: Neutral
Formula: C21H26N2O3
SMILES:   O(C)c1ccc(cc1)C(N1CC(CCC1)C(O)=O)c1ncc(cc1)CC
InChI:   InChI=1/C21H26N2O3/c1-3-15-6-11-19(22-13-15)20(16-7-9-18(26-2)10-8-16)23-12-4-5-17(14-23)21(24)25/h6-11,13,17,20H,3-5,12,14H2,1-2H3,(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)=85.1648 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: 0.147365  Sterimol/B1: 2.97483  Sterimol/B2: 3.15179  Sterimol/B3: 4.65134
  Sterimol/B4: 9.73545  Sterimol/L: 15.7034 
 
 Surface and Volume Properties
  Accessible surface: 638.166  Positive charged surface: 459.177  Negative charged surface: 178.989  Volume: 352.625
  Hydrophobic surface: 511.195  Hydrophilic surface: 126.971
 
 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.