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ASINEX-ZINC04217651

 MMsINC code: MMs00318672
Type: Neutral
Formula: C14H21N3O
SMILES:   O=C(N1CCCC1)c1cccnc1N(CC)CC
InChI:   InChI=1/C14H21N3O/c1-3-16(4-2)13-12(8-7-9-15-13)14(18)17-10-5-6-11-17/h7-9H,3-6,10-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.342 g/mol  logS: -1.61235  SlogP: 2.1638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202379  Sterimol/B1: 2.07614  Sterimol/B2: 2.48165  Sterimol/B3: 5.60529
  Sterimol/B4: 8.15193  Sterimol/L: 11.7886 
 
 Surface and Volume Properties
  Accessible surface: 490.154  Positive charged surface: 382.983  Negative charged surface: 107.171  Volume: 259
  Hydrophobic surface: 414.884  Hydrophilic surface: 75.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.