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PUBCHEM-ZINC06078024

 MMsINC code: MMs03530929
Type: Ionized
Formula: C21H30N6O3+2
SMILES:   O=C1NC(=O)N(C=2NC(=[N+]3CC[NH+](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+2

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Potential Energy
Epot(MMFF94)=51.3213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.51 g/mol  logS: -3.00849  SlogP: -0.9876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133758  Sterimol/B1: 2.33814  Sterimol/B2: 2.87773  Sterimol/B3: 6.63048
  Sterimol/B4: 8.48515  Sterimol/L: 17.7198 
 
 Surface and Volume Properties
  Accessible surface: 681.949  Positive charged surface: 521.995  Negative charged surface: 159.954  Volume: 406.875
  Hydrophobic surface: 506.429  Hydrophilic surface: 175.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 4
  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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Parent related molecule:


MMs03530928
PUBCHEM-ZINC06078024