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CHEMDIV-ZINC02467227

 MMsINC code: MMs00878573
Type: Neutral
Formula: C20H26N2O4
SMILES:   O1c2cc(ccc2OC1)CN1C(CCC1=O)(C(=O)NC1CCCCC1)C
InChI:   InChI=1/C20H26N2O4/c1-20(19(24)21-15-5-3-2-4-6-15)10-9-18(23)22(20)12-14-7-8-16-17(11-14)26-13-25-16/h7-8,11,15H,2-6,9-10,12-13H2,1H3,(H,21,24)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.438 g/mol  logS: -3.58357  SlogP: 3.0117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135584  Sterimol/B1: 2.47101  Sterimol/B2: 5.41855  Sterimol/B3: 5.55967
  Sterimol/B4: 5.84784  Sterimol/L: 16.2399 
 
 Surface and Volume Properties
  Accessible surface: 597.138  Positive charged surface: 420.516  Negative charged surface: 176.621  Volume: 346
  Hydrophobic surface: 475.547  Hydrophilic surface: 121.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.