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IBS-ZINC01469544

 MMsINC code: MMs01770030
Type: Neutral
Formula: C20H20N4O3
SMILES:   O(C(=O)c1ccc(cc1)\C=N\NC(=O)CCn1c2c(nc1C)cccc2)C
InChI:   InChI=1/C20H20N4O3/c1-14-22-17-5-3-4-6-18(17)24(14)12-11-19(25)23-21-13-15-7-9-16(10-8-15)20(26)27-2/h3-10,13H,11-12H2,1-2H3,(H,23,25)/b21-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.405 g/mol  logS: -4.13424  SlogP: 2.93812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438476  Sterimol/B1: 2.19786  Sterimol/B2: 4.10782  Sterimol/B3: 4.65649
  Sterimol/B4: 8.32681  Sterimol/L: 21.8562 
 
 Surface and Volume Properties
  Accessible surface: 674.081  Positive charged surface: 429.309  Negative charged surface: 244.772  Volume: 349.875
  Hydrophobic surface: 524.527  Hydrophilic surface: 149.554
 
 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


MMs01770031
IBS-ZINC01469544