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IBS-ZINC02217600

 MMsINC code: MMs01806097
Type: Neutral
Formula: C18H27N5O
SMILES:   O=C(Nc1cc2nc(n(c2cc1)C)CCN1CCN(CC1)C)CC
InChI:   InChI=1/C18H27N5O/c1-4-18(24)19-14-5-6-16-15(13-14)20-17(22(16)3)7-8-23-11-9-21(2)10-12-23/h5-6,13H,4,7-12H2,1-3H3,(H,19,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.448 g/mol  logS: -1.92128  SlogP: 2.07087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353553  Sterimol/B1: 2.03375  Sterimol/B2: 3.09909  Sterimol/B3: 3.66944
  Sterimol/B4: 8.47228  Sterimol/L: 19.2524 
 
 Surface and Volume Properties
  Accessible surface: 632.638  Positive charged surface: 517.03  Negative charged surface: 115.608  Volume: 338.75
  Hydrophobic surface: 540.465  Hydrophilic surface: 92.173
 
 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


MMs01806098
IBS-ZINC02217600