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PUBCHEM-ZINC05140444

 MMsINC code: MMs03212184
Type: Neutral
Formula: C18H19N3O
SMILES:   O=C(NCCN(C)C)c1cc2nc3c(cc2cc1)cccc3
InChI:   InChI=1/C18H19N3O/c1-21(2)10-9-19-18(22)15-8-7-14-11-13-5-3-4-6-16(13)20-17(14)12-15/h3-8,11-12H,9-10H2,1-2H3,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6943 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: 0.0118253  Sterimol/B1: 2.38519  Sterimol/B2: 3.16899  Sterimol/B3: 3.72107
  Sterimol/B4: 5.26552  Sterimol/L: 19.4121 
 
 Surface and Volume Properties
  Accessible surface: 569.988  Positive charged surface: 382.029  Negative charged surface: 175.495  Volume: 297.625
  Hydrophobic surface: 495.434  Hydrophilic surface: 74.554
 
 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


MMs03212185
PUBCHEM-ZINC05140444