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CHEMBRIDGE-ZINC02877767

 MMsINC code: MMs00732499
Type: Neutral
Formula: C18H25N5O
SMILES:   O1CCN(CC1)c1nc(nc2c1cccc2)N1CCN(CC1)CC
InChI:   InChI=1/C18H25N5O/c1-2-21-7-9-23(10-8-21)18-19-16-6-4-3-5-15(16)17(20-18)22-11-13-24-14-12-22/h3-6H,2,7-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.432 g/mol  logS: -3.56766  SlogP: 1.6083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07384  Sterimol/B1: 2.51356  Sterimol/B2: 4.17276  Sterimol/B3: 4.64719
  Sterimol/B4: 7.80156  Sterimol/L: 15.314 
 
 Surface and Volume Properties
  Accessible surface: 593.479  Positive charged surface: 479.772  Negative charged surface: 109.975  Volume: 325.5
  Hydrophobic surface: 514.267  Hydrophilic surface: 79.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00732500
CHEMBRIDGE-ZINC02877767