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CHEMBRIDGE-ZINC04705398

 MMsINC code: MMs00779124
Type: Neutral
Formula: C25H28N6
SMILES:   n1nc(Nc2cc3nc4n(CCN(C4)C4CCCCC4)c3cc2)c2c(cccc2)c1C
InChI:   InChI=1/C25H28N6/c1-17-20-9-5-6-10-21(20)25(29-28-17)26-18-11-12-23-22(15-18)27-24-16-30(13-14-31(23)24)19-7-3-2-4-8-19/h5-6,9-12,15,19H,2-4,7-8,13-14,16H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.541 g/mol  logS: -5.87937  SlogP: 5.71262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259313  Sterimol/B1: 2.23402  Sterimol/B2: 2.86199  Sterimol/B3: 4.46828
  Sterimol/B4: 8.73435  Sterimol/L: 21.1304 
 
 Surface and Volume Properties
  Accessible surface: 697.192  Positive charged surface: 468.989  Negative charged surface: 217.934  Volume: 409
  Hydrophobic surface: 621.149  Hydrophilic surface: 76.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00779126
CHEMBRIDGE-ZINC04705398


MMs00779125
CHEMBRIDGE-ZINC04705398