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PUBCHEM-ZINC05690134

 MMsINC code: MMs03349904
Type: Neutral
Formula: C25H29N4O2+
SMILES:   O=C(N\C(=C/c1ccc(cc1)C(C)C)\C(=O)NCCC[n+]1cc[nH]c1)c1ccccc1
InChI:   InChI=1/C25H28N4O2/c1-19(2)21-11-9-20(10-12-21)17-23(28-24(30)22-7-4-3-5-8-22)25(31)27-13-6-15-29-16-14-26-18-29/h3-5,7-12,14,16-19H,6,13,15H2,1-2H3,(H2,27,28,30,31)/p+1/b23-17-

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Potential Energy
Epot(MMFF94)=130.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.533 g/mol  logS: -6.01716  SlogP: 3.6694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419456  Sterimol/B1: 2.29009  Sterimol/B2: 4.9243  Sterimol/B3: 5.06485
  Sterimol/B4: 7.49382  Sterimol/L: 20.5892 
 
 Surface and Volume Properties
  Accessible surface: 750.409  Positive charged surface: 531.718  Negative charged surface: 218.691  Volume: 424.5
  Hydrophobic surface: 542.285  Hydrophilic surface: 208.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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: no related molecules available.