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IBS-ZINC05267108

 MMsINC code: MMs01935653
Type: Neutral
Formula: C20H20N4O3
SMILES:   O=C1N(C=Nc2c1cccc2)CCCC(=O)Nc1ccc(NC(=O)C)cc1
InChI:   InChI=1/C20H20N4O3/c1-14(25)22-15-8-10-16(11-9-15)23-19(26)7-4-12-24-13-21-18-6-3-2-5-17(18)20(24)27/h2-3,5-6,8-11,13H,4,7,12H2,1H3,(H,22,25)(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.405 g/mol  logS: -4.27131  SlogP: 3.1795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390478  Sterimol/B1: 2.36664  Sterimol/B2: 3.19288  Sterimol/B3: 4.57548
  Sterimol/B4: 6.04761  Sterimol/L: 21.4152 
 
 Surface and Volume Properties
  Accessible surface: 652.859  Positive charged surface: 413.366  Negative charged surface: 239.493  Volume: 344.375
  Hydrophobic surface: 492.879  Hydrophilic surface: 159.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.