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ENAMINE-ZINC01889655

 MMsINC code: MMs01245303
Type: Tautomer
Formula: C21H18FN3
SMILES:   Fc1ccccc1C(Nc1ncccc1)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C21H18FN3/c1-14-20(16-9-3-5-11-18(16)24-14)21(15-8-2-4-10-17(15)22)25-19-12-6-7-13-23-19/h2-13,21,24H,1H3,(H,23,25)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.394 g/mol  logS: -4.66853  SlogP: 5.30742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.392482  Sterimol/B1: 2.22032  Sterimol/B2: 5.1934  Sterimol/B3: 6.04951
  Sterimol/B4: 8.34318  Sterimol/L: 14.3794 
 
 Surface and Volume Properties
  Accessible surface: 563.592  Positive charged surface: 330.026  Negative charged surface: 229.88  Volume: 323.125
  Hydrophobic surface: 509.203  Hydrophilic surface: 54.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01245302
ENAMINE-ZINC01889655