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PUBCHEM-ZINC06079695

 MMsINC code: MMs03532267
Type: Neutral
Formula: C19H26N4
SMILES:   n1cc(C)c(cc1)C(N1CCNCC1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C19H26N4/c1-15-14-21-9-8-18(15)19(23-12-10-20-11-13-23)16-4-6-17(7-5-16)22(2)3/h4-9,14,19-20H,10-13H2,1-3H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.445 g/mol  logS: -1.76975  SlogP: 2.54612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193401  Sterimol/B1: 2.20354  Sterimol/B2: 3.23006  Sterimol/B3: 6.39089
  Sterimol/B4: 8.7014  Sterimol/L: 14.3863 
 
 Surface and Volume Properties
  Accessible surface: 565.959  Positive charged surface: 481.043  Negative charged surface: 84.9161  Volume: 327.75
  Hydrophobic surface: 518.978  Hydrophilic surface: 46.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03532268
PUBCHEM-ZINC06079695