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CHEMBRIDGE-ZINC00726746

 MMsINC code: MMs00642436
Type: Neutral
Formula: C28H27N6+
SMILES:   [NH+]1(CCN(CC1)c1ncnc2n(ncc12)-c1ccccc1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C28H26N6/c1-4-10-22(11-5-1)26(23-12-6-2-7-13-23)32-16-18-33(19-17-32)27-25-20-31-34(28(25)30-21-29-27)24-14-8-3-9-15-24/h1-15,20-21,26H,16-19H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.566 g/mol  logS: -6.84964  SlogP: 3.4055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527506  Sterimol/B1: 2.42834  Sterimol/B2: 3.46518  Sterimol/B3: 5.14134
  Sterimol/B4: 9.20115  Sterimol/L: 20.5677 
 
 Surface and Volume Properties
  Accessible surface: 753.938  Positive charged surface: 489.354  Negative charged surface: 258.368  Volume: 451
  Hydrophobic surface: 672.54  Hydrophilic surface: 81.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs00642437
CHEMBRIDGE-ZINC00726746