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PUBCHEM-ZINC03623058

 MMsINC code: MMs03024915
Type: Neutral
Formula: C19H26FN3O
SMILES:   Fc1cc(ccc1OCCC)CN(CCN(C)C)c1ncccc1
InChI:   InChI=1/C19H26FN3O/c1-4-13-24-18-9-8-16(14-17(18)20)15-23(12-11-22(2)3)19-7-5-6-10-21-19/h5-10,14H,4,11-13,15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.435 g/mol  logS: -2.90554  SlogP: 3.8441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689588  Sterimol/B1: 3.03797  Sterimol/B2: 4.60844  Sterimol/B3: 4.96178
  Sterimol/B4: 6.7638  Sterimol/L: 18.0609 
 
 Surface and Volume Properties
  Accessible surface: 633.032  Positive charged surface: 475.144  Negative charged surface: 157.888  Volume: 342.5
  Hydrophobic surface: 581.862  Hydrophilic surface: 51.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs03024916
PUBCHEM-ZINC03623058