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PUBCHEM-ZINC03732552

 MMsINC code: MMs03061590
Type: Neutral
Formula: C17H18FN
SMILES:   Fc1ccc(cc1)C1NCCC1Cc1ccccc1
InChI:   InChI=1/C17H18FN/c18-16-8-6-14(7-9-16)17-15(10-11-19-17)12-13-4-2-1-3-5-13/h1-9,15,17,19H,10-12H2/t15-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.336 g/mol  logS: -3.67667  SlogP: 3.81447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205334  Sterimol/B1: 3.54469  Sterimol/B2: 3.8399  Sterimol/B3: 3.99869
  Sterimol/B4: 6.5179  Sterimol/L: 12.8697 
 
 Surface and Volume Properties
  Accessible surface: 483.072  Positive charged surface: 305.041  Negative charged surface: 178.031  Volume: 261.875
  Hydrophobic surface: 457.469  Hydrophilic surface: 25.603
 
 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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Ions/Tautomers related molecules


MMs03061591
PUBCHEM-ZINC03732552