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PUBCHEM-ZINC03640514

 MMsINC code: MMs03031067
Type: Neutral
Formula: C17H22FN3
SMILES:   Fc1ccc(cc1)C(N(CCN(C)C)c1ncccc1)C
InChI:   InChI=1/C17H22FN3/c1-14(15-7-9-16(18)10-8-15)21(13-12-20(2)3)17-6-4-5-11-19-17/h4-11,14H,12-13H2,1-3H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.382 g/mol  logS: -2.65339  SlogP: 3.4454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2625  Sterimol/B1: 2.26592  Sterimol/B2: 2.49122  Sterimol/B3: 6.49257
  Sterimol/B4: 8.01359  Sterimol/L: 13.0475 
 
 Surface and Volume Properties
  Accessible surface: 528.927  Positive charged surface: 379.981  Negative charged surface: 148.946  Volume: 296.625
  Hydrophobic surface: 495.641  Hydrophilic surface: 33.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03031068
PUBCHEM-ZINC03640514