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PUBCHEM-ZINC03649576

 MMsINC code: MMs03033552
Type: Neutral
Formula: C20H19N5O
SMILES:   O=C1NC(=NC(=C1C#N)c1ccc(N(C)C)cc1)NCc1ccccc1
InChI:   InChI=1/C20H19N5O/c1-25(2)16-10-8-15(9-11-16)18-17(12-21)19(26)24-20(23-18)22-13-14-6-4-3-5-7-14/h3-11H,13H2,1-2H3,(H2,22,23,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.406 g/mol  logS: -4.65679  SlogP: 2.52928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543583  Sterimol/B1: 2.19351  Sterimol/B2: 2.72795  Sterimol/B3: 4.59909
  Sterimol/B4: 9.32424  Sterimol/L: 18.3411 
 
 Surface and Volume Properties
  Accessible surface: 632.285  Positive charged surface: 418.741  Negative charged surface: 213.544  Volume: 338.875
  Hydrophobic surface: 465.364  Hydrophilic surface: 166.921
 
 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: no related molecules available.