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PUBCHEM-ZINC05804352

 MMsINC code: MMs03392438
Type: Neutral
Formula: C20H26N7O3+
SMILES:   O=C1N(C)C(=O)N(c2[nH]c([n+](c12)CC(=O)N)CN1CCN(CC1)c1ccccc1)
C
InChI:   InChI=1/C20H25N7O3/c1-23-18-17(19(29)24(2)20(23)30)27(12-15(21)28)16(22-18)13-25-8-10-26(11-9-25)14-6-4-3-5-7-14/h3-7H,8-13H2,1-2H3,(H2,21,28)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.474 g/mol  logS: -2.51636  SlogP: 0.2843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112469  Sterimol/B1: 2.35997  Sterimol/B2: 2.88495  Sterimol/B3: 6.023
  Sterimol/B4: 9.80171  Sterimol/L: 17.8917 
 
 Surface and Volume Properties
  Accessible surface: 670.586  Positive charged surface: 509.321  Negative charged surface: 161.264  Volume: 383.625
  Hydrophobic surface: 462.371  Hydrophilic surface: 208.215
 
 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: no related molecules available.