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COMGENEX-ZINC06835132

 MMsINC code: MMs01214006
Type: Neutral
Formula: C20H27FN2O3
SMILES:   Fc1ccccc1C(=O)N1C(COC12CCCCC2)C(=O)NCC(C)C
InChI:   InChI=1/C20H27FN2O3/c1-14(2)12-22-18(24)17-13-26-20(10-6-3-7-11-20)23(17)19(25)15-8-4-5-9-16(15)21/h4-5,8-9,14,17H,3,6-7,10-13H2,1-2H3,(H,22,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=211.881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.445 g/mol  logS: -4.4419  SlogP: 3.0993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12111  Sterimol/B1: 2.61289  Sterimol/B2: 4.2826  Sterimol/B3: 5.05648
  Sterimol/B4: 6.45315  Sterimol/L: 15.2958 
 
 Surface and Volume Properties
  Accessible surface: 566.275  Positive charged surface: 392.032  Negative charged surface: 174.243  Volume: 344
  Hydrophobic surface: 497.063  Hydrophilic surface: 69.212
 
 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.