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CHEMBLOCK-ZINC01092769

 MMsINC code: MMs00516103
Type: Neutral
Formula: C20H26N2O4
SMILES:   O=C1N(C(OCc2ccccc2)=O)C(CC1)C(=O)NC1CCCCCC1
InChI:   InChI=1/C20H26N2O4/c23-18-13-12-17(19(24)21-16-10-6-1-2-7-11-16)22(18)20(25)26-14-15-8-4-3-5-9-15/h3-5,8-9,16-17H,1-2,6-7,10-14H2,(H,21,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.438 g/mol  logS: -4.28061  SlogP: 3.4196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793568  Sterimol/B1: 2.94371  Sterimol/B2: 3.19813  Sterimol/B3: 4.68432
  Sterimol/B4: 7.05515  Sterimol/L: 18.328 
 
 Surface and Volume Properties
  Accessible surface: 645.575  Positive charged surface: 428.295  Negative charged surface: 217.28  Volume: 351.5
  Hydrophobic surface: 542.255  Hydrophilic surface: 103.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.