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PUBCHEM-ZINC05934989

 MMsINC code: MMs03452519
Type: Neutral
Formula: C17H19N3
SMILES:   n1c2c(cccc2)c(NCCCCN)c2c1cccc2
InChI:   InChI=1/C17H19N3/c18-11-5-6-12-19-17-13-7-1-3-9-15(13)20-16-10-4-2-8-14(16)17/h1-4,7-10H,5-6,11-12,18H2,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.36 g/mol  logS: -3.71146  SlogP: 3.5388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510508  Sterimol/B1: 2.4596  Sterimol/B2: 2.79608  Sterimol/B3: 3.31871
  Sterimol/B4: 9.64576  Sterimol/L: 14.6095 
 
 Surface and Volume Properties
  Accessible surface: 518.869  Positive charged surface: 348.39  Negative charged surface: 163.329  Volume: 274.875
  Hydrophobic surface: 409.171  Hydrophilic surface: 109.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03452520
PUBCHEM-ZINC05934989