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CHEMBRIDGE-ZINC01063536

 MMsINC code: MMs00656438
Type: Neutral
Formula: C28H32N6
SMILES:   n1c2c(n(Cc3ccccc3)c1CNc1nc3c(n1CCN(CC)CC)cccc3)cccc2
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.606 g/mol  logS: -6.33043  SlogP: 6.1874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23006  Sterimol/B1: 3.53193  Sterimol/B2: 4.31943  Sterimol/B3: 7.04703
  Sterimol/B4: 9.76675  Sterimol/L: 16.7994 
 
 Surface and Volume Properties
  Accessible surface: 755.459  Positive charged surface: 480.406  Negative charged surface: 275.052  Volume: 466.125
  Hydrophobic surface: 650.321  Hydrophilic surface: 105.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00656440
CHEMBRIDGE-ZINC01063536


MMs00656439
CHEMBRIDGE-ZINC01063536