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IBS-ZINC05325269

 MMsINC code: MMs01939646
Type: Tautomer
Formula: C20H25N5
SMILES:   n12ncc(c1N=C(C=C2N1CCN(CC1)C)CCC)-c1ccccc1
InChI:   InChI=1/C20H25N5/c1-3-7-17-14-19(24-12-10-23(2)11-13-24)25-20(22-17)18(15-21-25)16-8-5-4-6-9-16/h4-6,8-9,14-15H,3,7,10-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.455 g/mol  logS: -4.35335  SlogP: 3.4821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473876  Sterimol/B1: 2.08221  Sterimol/B2: 2.78736  Sterimol/B3: 3.86261
  Sterimol/B4: 9.85113  Sterimol/L: 17.13 
 
 Surface and Volume Properties
  Accessible surface: 614.565  Positive charged surface: 479.869  Negative charged surface: 134.696  Volume: 347
  Hydrophobic surface: 563.026  Hydrophilic surface: 51.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01939645
IBS-ZINC05325269