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IFLAB-ZINC04331340

 MMsINC code: MMs02042693
Type: Neutral
Formula: C21H25N5O
SMILES:   O(CC)c1ccc(Nc2nc(N3CCN(CC3)C)c3c(n2)cccc3)cc1
InChI:   InChI=1/C21H25N5O/c1-3-27-17-10-8-16(9-11-17)22-21-23-19-7-5-4-6-18(19)20(24-21)26-14-12-25(2)13-15-26/h4-11H,3,12-15H2,1-2H3,(H,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.465 g/mol  logS: -5.01947  SlogP: 3.5239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384367  Sterimol/B1: 3.41456  Sterimol/B2: 3.97465  Sterimol/B3: 4.75043
  Sterimol/B4: 6.61791  Sterimol/L: 19.6708 
 
 Surface and Volume Properties
  Accessible surface: 666.728  Positive charged surface: 503.116  Negative charged surface: 159.595  Volume: 362.875
  Hydrophobic surface: 574.97  Hydrophilic surface: 91.758
 
 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


MMs02042694
IFLAB-ZINC04331340