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ENAMINE-ZINC04865274

 MMsINC code: MMs01559819
Type: Tautomer
Formula: C20H19N3O3
SMILES:   O1CCN(CC1)C(=O)Cc1nc2c(n1C(=O)c1ccccc1)cccc2
InChI:   InChI=1/C20H19N3O3/c24-19(22-10-12-26-13-11-22)14-18-21-16-8-4-5-9-17(16)23(18)20(25)15-6-2-1-3-7-15/h1-9H,10-14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.39 g/mol  logS: -4.07871  SlogP: 2.12607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119822  Sterimol/B1: 2.40769  Sterimol/B2: 3.27219  Sterimol/B3: 4.50439
  Sterimol/B4: 10.1774  Sterimol/L: 14.5798 
 
 Surface and Volume Properties
  Accessible surface: 600.075  Positive charged surface: 383.282  Negative charged surface: 216.793  Volume: 331
  Hydrophobic surface: 518.427  Hydrophilic surface: 81.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01559818
ENAMINE-ZINC04865274