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PUBCHEM-ZINC01847080

 MMsINC code: MMs02824461
Type: Neutral
Formula: C20H27N5O
SMILES:   O=C(NCCN1CCN(CC1)c1ncccc1)c1c(cc(N)cc1C)C
InChI:   InChI=1/C20H27N5O/c1-15-13-17(21)14-16(2)19(15)20(26)23-7-8-24-9-11-25(12-10-24)18-5-3-4-6-22-18/h3-6,13-14H,7-12,21H2,1-2H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.47 g/mol  logS: -3.02133  SlogP: 1.83264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326311  Sterimol/B1: 2.08767  Sterimol/B2: 3.70611  Sterimol/B3: 3.89956
  Sterimol/B4: 6.94823  Sterimol/L: 21.2352 
 
 Surface and Volume Properties
  Accessible surface: 656.213  Positive charged surface: 483.292  Negative charged surface: 172.921  Volume: 360.625
  Hydrophobic surface: 538.511  Hydrophilic surface: 117.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02824462
PUBCHEM-ZINC01847080