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PUBCHEM-ZINC00591050

 MMsINC code: MMs02711146
Type: Ionized
Formula: C25H26N7+
SMILES:   [NH2+]=C(N)c1ccc(NCc2nc3cc(ccc3n2C)Cn2c3c(nc2C)cccc3)cc1
InChI:   InChI=1/C25H25N7/c1-16-29-20-5-3-4-6-23(20)32(16)15-17-7-12-22-21(13-17)30-24(31(22)2)14-28-19-10-8-18(9-11-19)25(26)27/h3-13,28H,14-15H2,1-2H3,(H3,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.532 g/mol  logS: -5.59716  SlogP: 3.24822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461851  Sterimol/B1: 3.72015  Sterimol/B2: 3.9389  Sterimol/B3: 5.38656
  Sterimol/B4: 6.32565  Sterimol/L: 20.6179 
 
 Surface and Volume Properties
  Accessible surface: 738.308  Positive charged surface: 495.467  Negative charged surface: 242.841  Volume: 425.375
  Hydrophobic surface: 536.579  Hydrophilic surface: 201.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs02711145
PUBCHEM-ZINC00591050