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PUBCHEM-ZINC00237422

 MMsINC code: MMs02643610
Type: Neutral
Formula: C17H18ClFN2
SMILES:   Clc1ccccc1CN1CCN(CC1)c1ccccc1F
InChI:   InChI=1/C17H18ClFN2/c18-15-6-2-1-5-14(15)13-20-9-11-21(12-10-20)17-8-4-3-7-16(17)19/h1-8H,9-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.55 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.796 g/mol  logS: -4.15619  SlogP: 4.0677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116055  Sterimol/B1: 2.45842  Sterimol/B2: 3.66587  Sterimol/B3: 4.58383
  Sterimol/B4: 6.10686  Sterimol/L: 15.516 
 
 Surface and Volume Properties
  Accessible surface: 527.098  Positive charged surface: 313.919  Negative charged surface: 213.178  Volume: 291
  Hydrophobic surface: 508.542  Hydrophilic surface: 18.556
 
 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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Ions/Tautomers related molecules


MMs02643611
PUBCHEM-ZINC00237422