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COMGENEX-ZINC06801703

 MMsINC code: MMs01211079
Type: Neutral
Formula: C20H26F2N2O4
SMILES:   Fc1cc(F)ccc1C(=O)N1C(COC12CCC(CC2)C)C(=O)NCCOC
InChI:   InChI=1/C20H26F2N2O4/c1-13-5-7-20(8-6-13)24(17(12-28-20)18(25)23-9-10-27-2)19(26)15-4-3-14(21)11-16(15)22/h3-4,11,13,17H,5-10,12H2,1-2H3,(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)=82.2693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.434 g/mol  logS: -4.66399  SlogP: 2.4748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119513  Sterimol/B1: 3.40263  Sterimol/B2: 3.43801  Sterimol/B3: 4.30126
  Sterimol/B4: 7.85111  Sterimol/L: 16.5792 
 
 Surface and Volume Properties
  Accessible surface: 642.275  Positive charged surface: 456.733  Negative charged surface: 185.542  Volume: 363.375
  Hydrophobic surface: 573.714  Hydrophilic surface: 68.561
 
 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.