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PUBCHEM-ZINC05320003

 MMsINC code: MMs03239444
Type: Neutral
Formula: C17H19N3
SMILES:   n1c2c(cccc2)c(NCCCNC)c2c1cccc2
InChI:   InChI=1/C17H19N3/c1-18-11-6-12-19-17-13-7-2-4-9-15(13)20-16-10-5-3-8-14(16)17/h2-5,7-10,18H,6,11-12H2,1H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.36 g/mol  logS: -3.58527  SlogP: 3.4094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550785  Sterimol/B1: 2.22678  Sterimol/B2: 3.9014  Sterimol/B3: 5.8727
  Sterimol/B4: 6.20396  Sterimol/L: 14.7805 
 
 Surface and Volume Properties
  Accessible surface: 535.13  Positive charged surface: 361.825  Negative charged surface: 163.164  Volume: 277.75
  Hydrophobic surface: 463.053  Hydrophilic surface: 72.077
 
 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


MMs03239445
PUBCHEM-ZINC05320003