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COMGENEX-ZINC06835253

 MMsINC code: MMs01214109
Type: Neutral
Formula: C20H27ClN2O4
SMILES:   Clc1cc(ccc1)C(=O)N1C(COC12CCC(CC2)C)C(=O)NCCOC
InChI:   InChI=1/C20H27ClN2O4/c1-14-6-8-20(9-7-14)23(19(25)15-4-3-5-16(21)12-15)17(13-27-20)18(24)22-10-11-26-2/h3-5,12,14,17H,6-11,13H2,1-2H3,(H,22,24)/t14-,17-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=322.268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.899 g/mol  logS: -4.80832  SlogP: 2.85  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754656  Sterimol/B1: 3.32151  Sterimol/B2: 4.27939  Sterimol/B3: 5.5086
  Sterimol/B4: 5.74513  Sterimol/L: 16.4985 
 
 Surface and Volume Properties
  Accessible surface: 593.946  Positive charged surface: 421.299  Negative charged surface: 172.647  Volume: 359.75
  Hydrophobic surface: 533.797  Hydrophilic surface: 60.149
 
 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.