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CHEMDIV-ZINC00255840

 MMsINC code: MMs00846729
Type: Neutral
Formula: C19H20N4O2
SMILES:   O1CCN(CC1)CC(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C19H20N4O2/c24-18(13-23-9-11-25-12-10-23)20-15-7-5-14(6-8-15)19-21-16-3-1-2-4-17(16)22-19/h1-8H,9-13H2,(H,20,24)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.395 g/mol  logS: -4.8817  SlogP: 2.5006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267681  Sterimol/B1: 3.52758  Sterimol/B2: 3.57938  Sterimol/B3: 3.95121
  Sterimol/B4: 5.09431  Sterimol/L: 20.4121 
 
 Surface and Volume Properties
  Accessible surface: 610.835  Positive charged surface: 424.148  Negative charged surface: 186.688  Volume: 322.25
  Hydrophobic surface: 525.105  Hydrophilic surface: 85.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs00846730
CHEMDIV-ZINC00255840