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COMGENEX-ZINC06832958

 MMsINC code: MMs01212255
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=360.56 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: 0.094846  Sterimol/B1: 2.48009  Sterimol/B2: 3.21369  Sterimol/B3: 4.48934
  Sterimol/B4: 9.21359  Sterimol/L: 15.5777 
 
 Surface and Volume Properties
  Accessible surface: 584.279  Positive charged surface: 396.009  Negative charged surface: 188.27  Volume: 341.875
  Hydrophobic surface: 474.713  Hydrophilic surface: 109.566
 
 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.