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CHEMDIV-ZINC03894771

 MMsINC code: MMs00917407
Type: Neutral
Formula: C21H23N5O
SMILES:   O=C(Nc1cc2c(nc(N3CCN(CC3)C)cc2C)cc1)c1cccnc1
InChI:   InChI=1/C21H23N5O/c1-15-12-20(26-10-8-25(2)9-11-26)24-19-6-5-17(13-18(15)19)23-21(27)16-4-3-7-22-14-16/h3-7,12-14H,8-11H2,1-2H3,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.449 g/mol  logS: -3.44459  SlogP: 2.94232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178083  Sterimol/B1: 2.22791  Sterimol/B2: 3.07667  Sterimol/B3: 3.1874
  Sterimol/B4: 7.43262  Sterimol/L: 21.0719 
 
 Surface and Volume Properties
  Accessible surface: 636.342  Positive charged surface: 482.186  Negative charged surface: 149.486  Volume: 356.375
  Hydrophobic surface: 556.523  Hydrophilic surface: 79.819
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00917408
CHEMDIV-ZINC03894771