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CHEMBRIDGE-ZINC01063536

 MMsINC code: MMs00656439
Type: Tautomer
Formula: C28H35N6+3
SMILES:   [nH+]1c2c(n(Cc3ccccc3)c1CNc1[nH+]c3c(n1CC[NH+](CC)CC)cccc3)c
ccc2
InChI:   InChI=1/C28H32N6/c1-3-32(4-2)18-19-33-25-16-10-9-15-24(25)31-28(33)29-20-27-30-23-14-8-11-17-26(23)34(27)21-22-12-6-5-7-13-22/h5-17H,3-4,18-21H2,1-2H3,(H,29,31)/p+3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.63 g/mol  logS: -6.25726  SlogP: 3.6085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183889  Sterimol/B1: 2.53948  Sterimol/B2: 3.56885  Sterimol/B3: 6.63941
  Sterimol/B4: 10.6196  Sterimol/L: 15.7531 
 
 Surface and Volume Properties
  Accessible surface: 718.494  Positive charged surface: 497.122  Negative charged surface: 221.372  Volume: 482.25
  Hydrophobic surface: 586.709  Hydrophilic surface: 131.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 6
  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: 0
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Parent related molecule:


MMs00656438
CHEMBRIDGE-ZINC01063536