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NIH-ZINC04572049

 MMsINC code: MMs02536028
Type: Neutral
Formula: C21H24N6O
SMILES:   O=C(Nc1cc2c(nc(N3CCN(CC3)CC)cc2C)cc1)c1nccnc1
InChI:   InChI=1/C21H24N6O/c1-3-26-8-10-27(11-9-26)20-12-15(2)17-13-16(4-5-18(17)25-20)24-21(28)19-14-22-6-7-23-19/h4-7,12-14H,3,8-11H2,1-2H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.464 g/mol  logS: -2.66658  SlogP: 2.72742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240224  Sterimol/B1: 2.43244  Sterimol/B2: 4.44898  Sterimol/B3: 4.52331
  Sterimol/B4: 4.96716  Sterimol/L: 22.2047 
 
 Surface and Volume Properties
  Accessible surface: 664.512  Positive charged surface: 510.143  Negative charged surface: 149.206  Volume: 365.5
  Hydrophobic surface: 536.673  Hydrophilic surface: 127.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02536029
NIH-ZINC04572049