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PUBCHEM-ZINC01412216

 MMsINC code: MMs02802389
Type: Neutral
Formula: C21H28N2O4
SMILES:   O1c2cc(ccc2OC1)C1N(C(CC)(C(=O)NC2CCCCC2)C)C(=O)C1
InChI:   InChI=1/C21H28N2O4/c1-3-21(2,20(25)22-15-7-5-4-6-8-15)23-16(12-19(23)24)14-9-10-17-18(11-14)27-13-26-17/h9-11,15-16H,3-8,12-13H2,1-2H3,(H,22,25)/t16-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.465 g/mol  logS: -3.91078  SlogP: 3.4018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120083  Sterimol/B1: 2.58293  Sterimol/B2: 3.85725  Sterimol/B3: 5.29374
  Sterimol/B4: 6.59084  Sterimol/L: 17.4543 
 
 Surface and Volume Properties
  Accessible surface: 605.731  Positive charged surface: 392.004  Negative charged surface: 173.802  Volume: 363.625
  Hydrophobic surface: 466.529  Hydrophilic surface: 139.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.