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PUBCHEM-ZINC02548433

 MMsINC code: MMs02899238
Type: Neutral
Formula: C15H20N4
SMILES:   n1c(nc2c(cccc2)c1NCC=C)CCN(C)C
InChI:   InChI=1/C15H20N4/c1-4-10-16-15-12-7-5-6-8-13(12)17-14(18-15)9-11-19(2)3/h4-8H,1,9-11H2,2-3H3,(H,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.353 g/mol  logS: -2.50311  SlogP: 2.33177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644191  Sterimol/B1: 2.37256  Sterimol/B2: 4.11429  Sterimol/B3: 6.02871
  Sterimol/B4: 6.69132  Sterimol/L: 13.8792 
 
 Surface and Volume Properties
  Accessible surface: 539.181  Positive charged surface: 394.655  Negative charged surface: 139.522  Volume: 273.625
  Hydrophobic surface: 437.285  Hydrophilic surface: 101.896
 
 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


MMs02899239
PUBCHEM-ZINC02548433