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PUBCHEM-ZINC06078024

 MMsINC code: MMs03530928
Type: Neutral
Formula: C21H29N6O3+
SMILES:   O=C1NC(=O)N(C=2NC(=[N+]3CCN(CC3)Cc3ccccc3)N(C1=2)CCOCC)C
InChI:   InChI=1/C21H28N6O3/c1-3-30-14-13-27-17-18(24(2)21(29)23-19(17)28)22-20(27)26-11-9-25(10-12-26)15-16-7-5-4-6-8-16/h4-8H,3,9-15H2,1-2H3,(H,23,28,29)/p+1

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Potential Energy
Epot(MMFF94)=69.6131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.502 g/mol  logS: -3.03288  SlogP: 0.4295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145326  Sterimol/B1: 2.20409  Sterimol/B2: 2.43096  Sterimol/B3: 6.75399
  Sterimol/B4: 9.6894  Sterimol/L: 17.2239 
 
 Surface and Volume Properties
  Accessible surface: 679.211  Positive charged surface: 523.41  Negative charged surface: 155.801  Volume: 398.625
  Hydrophobic surface: 515.743  Hydrophilic surface: 163.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 3
  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


MMs03530929
PUBCHEM-ZINC06078024