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NCID-ZINC01611476

 MMsINC code: MMs02262112
Type: Tautomer
Formula: C17H21FN2
SMILES:   Fc1cc2c([nH]cc2C2C3N(CCC2)CCCC3)cc1
InChI:   InChI=1/C17H21FN2/c18-12-6-7-16-14(10-12)15(11-19-16)13-4-3-9-20-8-2-1-5-17(13)20/h6-7,10-11,13,17,19H,1-5,8-9H2/t13-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.367 g/mol  logS: -3.08377  SlogP: 4.0389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234677  Sterimol/B1: 3.992  Sterimol/B2: 4.0377  Sterimol/B3: 4.36543
  Sterimol/B4: 5.73578  Sterimol/L: 12.8418 
 
 Surface and Volume Properties
  Accessible surface: 479.929  Positive charged surface: 338.389  Negative charged surface: 138.542  Volume: 273.625
  Hydrophobic surface: 447.01  Hydrophilic surface: 32.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02262111
NCID-ZINC01611476