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COMGENEX-ZINC06801697

 MMsINC code: MMs01211073
Type: Neutral
Formula: C22H27F3N2O3
SMILES:   FC(F)(F)c1cc(ccc1)C(=O)N1C(COC12CCC(CC2)C)C(=O)N1CCCC1
InChI:   InChI=1/C22H27F3N2O3/c1-15-7-9-21(10-8-15)27(18(14-30-21)20(29)26-11-2-3-12-26)19(28)16-5-4-6-17(13-16)22(23,24)25/h4-6,13,15,18H,2-3,7-12,14H2,1H3/t15-,18-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.463 g/mol  logS: -5.43433  SlogP: 4.3867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112085  Sterimol/B1: 3.42132  Sterimol/B2: 4.2087  Sterimol/B3: 6.60457
  Sterimol/B4: 7.4143  Sterimol/L: 14.8989 
 
 Surface and Volume Properties
  Accessible surface: 630.348  Positive charged surface: 389.397  Negative charged surface: 240.951  Volume: 382
  Hydrophobic surface: 467.113  Hydrophilic surface: 163.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.