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COMGENEX-ZINC06776453

 MMsINC code: MMs01208688
Type: Neutral
Formula: C20H25FN2O3
SMILES:   Fc1ccccc1C(=O)N1C(COC12CC(CCC2)C)C(=O)NC1CC1
InChI:   InChI=1/C20H25FN2O3/c1-13-5-4-10-20(11-13)23(19(25)15-6-2-3-7-16(15)21)17(12-26-20)18(24)22-14-8-9-14/h2-3,6-7,13-14,17H,4-5,8-12H2,1H3,(H,22,24)/t13-,17+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=267.424 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: 0.128303  Sterimol/B1: 2.49739  Sterimol/B2: 4.96347  Sterimol/B3: 5.86925
  Sterimol/B4: 5.97517  Sterimol/L: 14.3614 
 
 Surface and Volume Properties
  Accessible surface: 549.381  Positive charged surface: 373.412  Negative charged surface: 175.969  Volume: 340.125
  Hydrophobic surface: 455.883  Hydrophilic surface: 93.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.