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PUBCHEM-ZINC03760151

 MMsINC code: MMs03073099
Type: Neutral
Formula: C21H26N2O3
SMILES:   O(CC)c1ccc(cc1)C(N1CC(CCC1)C(O)=O)Cc1ncccc1
InChI:   InChI=1/C21H26N2O3/c1-2-26-19-10-8-16(9-11-19)20(14-18-7-3-4-12-22-18)23-13-5-6-17(15-23)21(24)25/h3-4,7-12,17,20H,2,5-6,13-15H2,1H3,(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)=84.2519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.45 g/mol  logS: -2.66277  SlogP: 3.65617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147925  Sterimol/B1: 3.87247  Sterimol/B2: 4.37925  Sterimol/B3: 4.49166
  Sterimol/B4: 7.77901  Sterimol/L: 17.2251 
 
 Surface and Volume Properties
  Accessible surface: 627.209  Positive charged surface: 438.312  Negative charged surface: 188.897  Volume: 353
  Hydrophobic surface: 498.261  Hydrophilic surface: 128.948
 
 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.