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COMGENEX-ZINC06688904

 MMsINC code: MMs01183960
Type: Neutral
Formula: C22H26N5O3+
SMILES:   O1C(CCC1=O)C(=O)N(Cc1c(n(nc1C)C)C)Cc1[nH+]c([nH]c1)-c1ccccc1
InChI:   InChI=1/C22H25N5O3/c1-14-18(15(2)26(3)25-14)13-27(22(29)19-9-10-20(28)30-19)12-17-11-23-21(24-17)16-7-5-4-6-8-16/h4-8,11,19H,9-10,12-13H2,1-3H3,(H,23,24)/p+1/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=47.1313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.482 g/mol  logS: -4.20886  SlogP: 2.97254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104215  Sterimol/B1: 2.39592  Sterimol/B2: 2.46911  Sterimol/B3: 5.7256
  Sterimol/B4: 10.5434  Sterimol/L: 17.9732 
 
 Surface and Volume Properties
  Accessible surface: 684.472  Positive charged surface: 459.626  Negative charged surface: 224.845  Volume: 397.875
  Hydrophobic surface: 523.256  Hydrophilic surface: 161.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01183961
COMGENEX-ZINC06688904