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PUBCHEM-ZINC05768803

 MMsINC code: MMs03380996
Type: Neutral
Formula: C19H23N3O
SMILES:   O=C(NCCc1ccccc1)c1ccc(nc1)NC1CCCC1
InChI:   InChI=1/C19H23N3O/c23-19(20-13-12-15-6-2-1-3-7-15)16-10-11-18(21-14-16)22-17-8-4-5-9-17/h1-3,6-7,10-11,14,17H,4-5,8-9,12-13H2,(H,20,23)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.413 g/mol  logS: -3.16588  SlogP: 3.40857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326032  Sterimol/B1: 3.41213  Sterimol/B2: 3.47523  Sterimol/B3: 3.75244
  Sterimol/B4: 3.83478  Sterimol/L: 20.7708 
 
 Surface and Volume Properties
  Accessible surface: 612.598  Positive charged surface: 413.677  Negative charged surface: 198.921  Volume: 319.875
  Hydrophobic surface: 529.871  Hydrophilic surface: 82.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.