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CHEMBRIDGE-ZINC04846069

 MMsINC code: MMs00802820
Type: Tautomer
Formula: C19H19FN2
SMILES:   Fc1ccc(cc1)\C=C\c1nc2c(n1CCCC)cccc2
InChI:   InChI=1/C19H19FN2/c1-2-3-14-22-18-7-5-4-6-17(18)21-19(22)13-10-15-8-11-16(20)12-9-15/h4-13H,2-3,14H2,1H3/b13-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.0641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.373 g/mol  logS: -5.11687  SlogP: 5.4123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406189  Sterimol/B1: 2.14046  Sterimol/B2: 2.52188  Sterimol/B3: 4.09341
  Sterimol/B4: 10.2506  Sterimol/L: 16.1451 
 
 Surface and Volume Properties
  Accessible surface: 571.157  Positive charged surface: 326.648  Negative charged surface: 244.509  Volume: 302.25
  Hydrophobic surface: 528.132  Hydrophilic surface: 43.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00802819
CHEMBRIDGE-ZINC04846069