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COMGENEX-ZINC06870668

 MMsINC code: MMs01218450
Type: Neutral
Formula: C18H22FN3O4
SMILES:   Fc1cc(ccc1)C1=NOC(C1)C(=O)NC(C(=O)NCC1OCCC1)C
InChI:   InChI=1/C18H22FN3O4/c1-11(17(23)20-10-14-6-3-7-25-14)21-18(24)16-9-15(22-26-16)12-4-2-5-13(19)8-12/h2,4-5,8,11,14,16H,3,6-7,9-10H2,1H3,(H,20,23)(H,21,24)/t11-,14-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.389 g/mol  logS: -3.61045  SlogP: 1.1186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472679  Sterimol/B1: 2.21942  Sterimol/B2: 3.15984  Sterimol/B3: 4.07695
  Sterimol/B4: 8.4692  Sterimol/L: 18.0282 
 
 Surface and Volume Properties
  Accessible surface: 645.006  Positive charged surface: 410.583  Negative charged surface: 234.423  Volume: 335
  Hydrophobic surface: 493.446  Hydrophilic surface: 151.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.