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PUBCHEM-ZINC05310462

 MMsINC code: MMs03237028
Type: Neutral
Formula: C19H21N3O
SMILES:   OC(c1ccccc1)(c1ccccc1)c1ncnn1CCCC
InChI:   InChI=1/C19H21N3O/c1-2-3-14-22-18(20-15-21-22)19(23,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15,23H,2-3,14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.397 g/mol  logS: -4.06023  SlogP: 3.9403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264437  Sterimol/B1: 2.95038  Sterimol/B2: 3.1917  Sterimol/B3: 6.41284
  Sterimol/B4: 7.69521  Sterimol/L: 14.6231 
 
 Surface and Volume Properties
  Accessible surface: 560.181  Positive charged surface: 360.931  Negative charged surface: 199.249  Volume: 314
  Hydrophobic surface: 470.669  Hydrophilic surface: 89.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.