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ENAMINE-ZINC03363699

 MMsINC code: MMs01397389
Type: Tautomer
Formula: C19H25N3O3
SMILES:   O1CCN(CC1)C(CNC(=O)COc1c2ncccc2ccc1)(C)C
InChI:   InChI=1/C19H25N3O3/c1-19(2,22-9-11-24-12-10-22)14-21-17(23)13-25-16-7-3-5-15-6-4-8-20-18(15)16/h3-8H,9-14H2,1-2H3,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.427 g/mol  logS: -3.04016  SlogP: 1.8406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075019  Sterimol/B1: 2.46699  Sterimol/B2: 3.8202  Sterimol/B3: 5.22055
  Sterimol/B4: 6.69521  Sterimol/L: 17.4957 
 
 Surface and Volume Properties
  Accessible surface: 618.494  Positive charged surface: 438.473  Negative charged surface: 174.486  Volume: 336.625
  Hydrophobic surface: 508.437  Hydrophilic surface: 110.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs01397388
ENAMINE-ZINC03363699