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COMGENEX-ZINC06833452

 MMsINC code: MMs01212769
Type: Neutral
Formula: C20H26F2N2O3
SMILES:   Fc1cc(cc(F)c1)C(=O)N1C(COC12CCC(CC2)C)C(=O)NC(C)C
InChI:   InChI=1/C20H26F2N2O3/c1-12(2)23-18(25)17-11-27-20(6-4-13(3)5-7-20)24(17)19(26)14-8-15(21)10-16(22)9-14/h8-10,12-13,17H,4-7,11H2,1-3H3,(H,23,25)/t13-,17-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.435 g/mol  logS: -5.17577  SlogP: 3.2368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108561  Sterimol/B1: 3.23715  Sterimol/B2: 4.73422  Sterimol/B3: 5.13236
  Sterimol/B4: 7.93058  Sterimol/L: 14.4917 
 
 Surface and Volume Properties
  Accessible surface: 589.388  Positive charged surface: 386.82  Negative charged surface: 202.567  Volume: 353
  Hydrophobic surface: 485.871  Hydrophilic surface: 103.517
 
 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.