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COMGENEX-ZINC06835239

 MMsINC code: MMs01214095
Type: Neutral
Formula: C20H25FN2O3
SMILES:   Fc1ccccc1C(=O)N1C(COC12CCC(CC2)C)C(=O)NC1CC1
InChI:   InChI=1/C20H25FN2O3/c1-13-8-10-20(11-9-13)23(19(25)15-4-2-3-5-16(15)21)17(12-26-20)18(24)22-14-6-7-14/h2-5,13-14,17H,6-12H2,1H3,(H,22,24)/t13-,17-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=269.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.429 g/mol  logS: -4.77875  SlogP: 2.8517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104965  Sterimol/B1: 3.36678  Sterimol/B2: 4.20434  Sterimol/B3: 4.3917
  Sterimol/B4: 6.75522  Sterimol/L: 14.2943 
 
 Surface and Volume Properties
  Accessible surface: 545.923  Positive charged surface: 374.412  Negative charged surface: 171.511  Volume: 335.375
  Hydrophobic surface: 455.462  Hydrophilic surface: 90.461
 
 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.