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PUBCHEM-ZINC03787606

 MMsINC code: MMs03076188
Type: Neutral
Formula: C18H19N3O
SMILES:   O=C(NCCN(C)C)c1c2nc3c(cc2ccc1)cccc3
InChI:   InChI=1/C18H19N3O/c1-21(2)11-10-19-18(22)15-8-5-7-14-12-13-6-3-4-9-16(13)20-17(14)15/h3-9,12H,10-11H2,1-2H3,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.37 g/mol  logS: -3.86412  SlogP: 2.6794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157015  Sterimol/B1: 2.41689  Sterimol/B2: 3.79063  Sterimol/B3: 5.21435
  Sterimol/B4: 5.99851  Sterimol/L: 17.6232 
 
 Surface and Volume Properties
  Accessible surface: 564.278  Positive charged surface: 383.811  Negative charged surface: 168.536  Volume: 298.625
  Hydrophobic surface: 503.386  Hydrophilic surface: 60.892
 
 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


MMs03076189
PUBCHEM-ZINC03787606