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IFLAB-ZINC04939596

 MMsINC code: MMs02067168
Type: Neutral
Formula: C18H20N4O3
SMILES:   OC(=O)C(N(C)C)CC(=O)Nc1ccc(N=Nc2ccccc2)cc1
InChI:   InChI=1/C18H20N4O3/c1-22(2)16(18(24)25)12-17(23)19-13-8-10-15(11-9-13)21-20-14-6-4-3-5-7-14/h3-11,16H,12H2,1-2H3,(H,19,23)(H,24,25)/b21-20-/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.383 g/mol  logS: -3.25542  SlogP: 3.4454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633034  Sterimol/B1: 2.81848  Sterimol/B2: 3.55351  Sterimol/B3: 3.86047
  Sterimol/B4: 6.04204  Sterimol/L: 16.8499 
 
 Surface and Volume Properties
  Accessible surface: 588.14  Positive charged surface: 384.364  Negative charged surface: 203.776  Volume: 321.625
  Hydrophobic surface: 477.58  Hydrophilic surface: 110.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02067169
IFLAB-ZINC04939596