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PUBCHEM-ZINC05957843

 MMsINC code: MMs03460603
Type: Neutral
Formula: C18H19N3O2
SMILES:   o1c2c(nc1-c1ccccc1)c(ccc2)C(=O)NCCN(C)C
InChI:   InChI=1/C18H19N3O2/c1-21(2)12-11-19-17(22)14-9-6-10-15-16(14)20-18(23-15)13-7-4-3-5-8-13/h3-10H,11-12H2,1-2H3,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.369 g/mol  logS: -4.74457  SlogP: 2.7862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137996  Sterimol/B1: 2.42042  Sterimol/B2: 3.80133  Sterimol/B3: 4.68412
  Sterimol/B4: 6.95405  Sterimol/L: 18.5269 
 
 Surface and Volume Properties
  Accessible surface: 592.598  Positive charged surface: 411.202  Negative charged surface: 181.396  Volume: 306.125
  Hydrophobic surface: 518.225  Hydrophilic surface: 74.373
 
 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


MMs03460604
PUBCHEM-ZINC05957843