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IFLAB-ZINC05028313

 MMsINC code: MMs02069730
Type: Neutral
Formula: C16H20N4O2
SMILES:   O=C(Nc1ccccc1CC)C(=O)NCCCn1ccnc1
InChI:   InChI=1/C16H20N4O2/c1-2-13-6-3-4-7-14(13)19-16(22)15(21)18-8-5-10-20-11-9-17-12-20/h3-4,6-7,9,11-12H,2,5,8,10H2,1H3,(H,18,21)(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.362 g/mol  logS: -2.92957  SlogP: 1.85687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288036  Sterimol/B1: 2.54814  Sterimol/B2: 2.7645  Sterimol/B3: 4.32857
  Sterimol/B4: 7.50893  Sterimol/L: 18.3423 
 
 Surface and Volume Properties
  Accessible surface: 582.844  Positive charged surface: 404.875  Negative charged surface: 177.969  Volume: 296.875
  Hydrophobic surface: 442.486  Hydrophilic surface: 140.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.