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PUBCHEM-ZINC05446389

 MMsINC code: MMs03272292
Type: Ionized
Formula: C22H30N7O2+
SMILES:   O1CCCC1Cn1nnnc1C([NH+]1CCN(CC1)C)C1=Cc2c(NC1=O)cc(cc2)C
InChI:   InChI=1/C22H29N7O2/c1-15-5-6-16-13-18(22(30)23-19(16)12-15)20(28-9-7-27(2)8-10-28)21-24-25-26-29(21)14-17-4-3-11-31-17/h5-6,12-13,17,20H,3-4,7-11,14H2,1-2H3,(H,23,30)/p+1/t17-,20+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.529 g/mol  logS: -2.75826  SlogP: 0.42952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162724  Sterimol/B1: 3.83682  Sterimol/B2: 5.00085  Sterimol/B3: 5.85421
  Sterimol/B4: 8.73404  Sterimol/L: 16.4711 
 
 Surface and Volume Properties
  Accessible surface: 687.95  Positive charged surface: 492.742  Negative charged surface: 161.756  Volume: 412.875
  Hydrophobic surface: 593.211  Hydrophilic surface: 94.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03272291
PUBCHEM-ZINC05446389