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PUBCHEM-ZINC06194905

 MMsINC code: MMs03597658
Type: Ionized
Formula: C27H34N7O2+
SMILES:   Oc1ccc(N2CC[NH+](CC2)C(C2=Cc3cc(C)c(cc3NC2=O)C)c2nnnn2C(C)(C
)C)cc1
InChI:   InChI=1/C27H33N7O2/c1-17-14-19-16-22(26(36)28-23(19)15-18(17)2)24(25-29-30-31-34(25)27(3,4)5)33-12-10-32(11-13-33)20-6-8-21(35)9-7-20/h6-9,14-16,24,35H,10-13H2,1-5H3,(H,28,36)/p+1/t24-/m1/s1

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Potential Energy
Epot(MMFF94)=99.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.616 g/mol  logS: -4.9807  SlogP: 2.63944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966057  Sterimol/B1: 2.27782  Sterimol/B2: 4.64096  Sterimol/B3: 6.92559
  Sterimol/B4: 8.73718  Sterimol/L: 20.0413 
 
 Surface and Volume Properties
  Accessible surface: 775.875  Positive charged surface: 486.512  Negative charged surface: 256.995  Volume: 481.75
  Hydrophobic surface: 596.174  Hydrophilic surface: 179.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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: 0
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Parent related molecule:


MMs03597657
PUBCHEM-ZINC06194905