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COMGENEX-ZINC04795796

 MMsINC code: MMs01161614
Type: Tautomer
Formula: C19H25FN2
SMILES:   Fc1ccc(cc1)Cn1cccc1CN(CC(C)C)CC=C
InChI:   InChI=1/C19H25FN2/c1-4-11-21(13-16(2)3)15-19-6-5-12-22(19)14-17-7-9-18(20)10-8-17/h4-10,12,16H,1,11,13-15H2,2-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.421 g/mol  logS: -3.03634  SlogP: 4.8523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13205  Sterimol/B1: 2.54873  Sterimol/B2: 4.51577  Sterimol/B3: 5.38678
  Sterimol/B4: 6.45139  Sterimol/L: 15.0568 
 
 Surface and Volume Properties
  Accessible surface: 554.313  Positive charged surface: 347.159  Negative charged surface: 207.154  Volume: 321.875
  Hydrophobic surface: 459.729  Hydrophilic surface: 94.584
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01161613
COMGENEX-ZINC04795796