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PUBCHEM-ZINC03623055

 MMsINC code: MMs03024913
Type: Neutral
Formula: C20H28FN3O
SMILES:   Fc1cc(ccc1OCCCC)CN(CCN(C)C)c1ncccc1
InChI:   InChI=1/C20H28FN3O/c1-4-5-14-25-19-10-9-17(15-18(19)21)16-24(13-12-23(2)3)20-8-6-7-11-22-20/h6-11,15H,4-5,12-14,16H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.462 g/mol  logS: -3.42076  SlogP: 4.2342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447096  Sterimol/B1: 2.92307  Sterimol/B2: 4.5023  Sterimol/B3: 4.61107
  Sterimol/B4: 7.43139  Sterimol/L: 19.3765 
 
 Surface and Volume Properties
  Accessible surface: 659.433  Positive charged surface: 499.541  Negative charged surface: 159.893  Volume: 359.75
  Hydrophobic surface: 608.271  Hydrophilic surface: 51.162
 
 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


MMs03024914
PUBCHEM-ZINC03623055