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PUBCHEM-ZINC06072048

 MMsINC code: MMs03524913
Type: Neutral
Formula: C17H22N4
SMILES:   [nH]1c2c(c3c1cccc3)c(ncc2C)NCCCN(C)C
InChI:   InChI=1/C17H22N4/c1-12-11-19-17(18-9-6-10-21(2)3)15-13-7-4-5-8-14(13)20-16(12)15/h4-5,7-8,11,20H,6,9-10H2,1-3H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.391 g/mol  logS: -2.63117  SlogP: 3.38812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023151  Sterimol/B1: 2.40465  Sterimol/B2: 3.10265  Sterimol/B3: 3.15009
  Sterimol/B4: 9.24838  Sterimol/L: 15.8265 
 
 Surface and Volume Properties
  Accessible surface: 566.063  Positive charged surface: 425.211  Negative charged surface: 128.631  Volume: 297.25
  Hydrophobic surface: 524.528  Hydrophilic surface: 41.535
 
 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


MMs03524914
PUBCHEM-ZINC06072048