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COMGENEX-ZINC06688222

 MMsINC code: MMs01183102
Type: Neutral
Formula: C20H28N2O4
SMILES:   O1CC(N(C(=O)c2ccccc2C)C12CCCCC2)C(=O)NCCOC
InChI:   InChI=1/C20H28N2O4/c1-15-8-4-5-9-16(15)19(24)22-17(18(23)21-12-13-25-2)14-26-20(22)10-6-3-7-11-20/h4-5,8-9,17H,3,6-7,10-14H2,1-2H3,(H,21,23)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=224.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.454 g/mol  logS: -4.03273  SlogP: 2.25902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138304  Sterimol/B1: 2.56452  Sterimol/B2: 2.77946  Sterimol/B3: 5.0373
  Sterimol/B4: 8.24489  Sterimol/L: 15.4447 
 
 Surface and Volume Properties
  Accessible surface: 578.122  Positive charged surface: 457.963  Negative charged surface: 120.159  Volume: 351.625
  Hydrophobic surface: 543.8  Hydrophilic surface: 34.322
 
 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.