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PUBCHEM-ZINC06266824

 MMsINC code: MMs03648062
Type: Neutral
Formula: C19H21N3O2
SMILES:   OC(=O)c1c2c([nH]c(-c3ncccc3)c2CCCCN)c(cc1)C
InChI:   InChI=1/C19H21N3O2/c1-12-8-9-14(19(23)24)16-13(6-2-4-10-20)18(22-17(12)16)15-7-3-5-11-21-15/h3,5,7-9,11,22H,2,4,6,10,20H2,1H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.396 g/mol  logS: -3.04042  SlogP: 3.51789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941069  Sterimol/B1: 2.68929  Sterimol/B2: 4.13285  Sterimol/B3: 6.02697
  Sterimol/B4: 6.89713  Sterimol/L: 14.3498 
 
 Surface and Volume Properties
  Accessible surface: 576.731  Positive charged surface: 391.825  Negative charged surface: 180.232  Volume: 319.5
  Hydrophobic surface: 420.066  Hydrophilic surface: 156.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.