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COMGENEX-ZINC06832959

 MMsINC code: MMs01212256
Type: Neutral
Formula: C20H27FN2O3
SMILES:   Fc1ccccc1C(=O)N1C(COC12CCC(CC2)C)C(=O)NC(C)C
InChI:   InChI=1/C20H27FN2O3/c1-13(2)22-18(24)17-12-26-20(10-8-14(3)9-11-20)23(17)19(25)15-6-4-5-7-16(15)21/h4-7,13-14,17H,8-12H2,1-3H3,(H,22,24)/t14-,17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=234.101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.445 g/mol  logS: -4.88079  SlogP: 3.0977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122744  Sterimol/B1: 3.18037  Sterimol/B2: 4.51296  Sterimol/B3: 4.52492
  Sterimol/B4: 6.37694  Sterimol/L: 14.2396 
 
 Surface and Volume Properties
  Accessible surface: 557.163  Positive charged surface: 382.48  Negative charged surface: 174.684  Volume: 343
  Hydrophobic surface: 469.193  Hydrophilic surface: 87.97
 
 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.