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CHEMDIV-ZINC06797487

 MMsINC code: MMs01025983
Type: Neutral
Formula: C17H20N4O2
SMILES:   O=C1N(c2ncccc2-n2c1ccc2)CCCC(=O)NCCC
InChI:   InChI=1/C17H20N4O2/c1-2-9-18-15(22)8-5-12-21-16-13(6-3-10-19-16)20-11-4-7-14(20)17(21)23/h3-4,6-7,10-11H,2,5,8-9,12H2,1H3,(H,18,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.7695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.373 g/mol  logS: -1.75575  SlogP: 2.1389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485583  Sterimol/B1: 2.19178  Sterimol/B2: 4.70885  Sterimol/B3: 5.14093
  Sterimol/B4: 5.67598  Sterimol/L: 18.261 
 
 Surface and Volume Properties
  Accessible surface: 580.447  Positive charged surface: 387.353  Negative charged surface: 193.095  Volume: 307.625
  Hydrophobic surface: 440.738  Hydrophilic surface: 139.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.