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KEYORGANICS-ZINC01402158

 MMsINC code: MMs02107236
Type: Neutral
Formula: C15H18FN3O
SMILES:   Fc1ccc(cc1)-c1n[nH]cc1CCN1CCOCC1
InChI:   InChI=1/C15H18FN3O/c16-14-3-1-12(2-4-14)15-13(11-17-18-15)5-6-19-7-9-20-10-8-19/h1-4,11H,5-10H2,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.327 g/mol  logS: -2.73548  SlogP: 2.09047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156906  Sterimol/B1: 2.32624  Sterimol/B2: 4.47703  Sterimol/B3: 4.76445
  Sterimol/B4: 6.61013  Sterimol/L: 12.0095 
 
 Surface and Volume Properties
  Accessible surface: 494.521  Positive charged surface: 345.949  Negative charged surface: 148.572  Volume: 266
  Hydrophobic surface: 394.453  Hydrophilic surface: 100.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02107237
KEYORGANICS-ZINC01402158