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PUBCHEM-ZINC05818799

 MMsINC code: MMs03397974
Type: Neutral
Formula: C19H21N3O
SMILES:   OC(CN1CCc2n(cnc2C1)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C19H21N3O/c1-21-13-20-17-11-22(9-8-18(17)21)12-19(23)16-7-6-14-4-2-3-5-15(14)10-16/h2-7,10,13,19,23H,8-9,11-12H2,1H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.397 g/mol  logS: -3.68751  SlogP: 3.38607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362209  Sterimol/B1: 3.45549  Sterimol/B2: 3.85104  Sterimol/B3: 4.10527
  Sterimol/B4: 4.35071  Sterimol/L: 18.4379 
 
 Surface and Volume Properties
  Accessible surface: 565.419  Positive charged surface: 403.168  Negative charged surface: 152.058  Volume: 310.75
  Hydrophobic surface: 498.841  Hydrophilic surface: 66.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03397975
PUBCHEM-ZINC05818799