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ASINEX-ZINC04968842

 MMsINC code: MMs00417915
Type: Neutral
Formula: C15H23N5O
SMILES:   O=C(N1CCCC1)C(N1CCN(CC1)c1ncccn1)C
InChI:   InChI=1/C15H23N5O/c1-13(14(21)19-7-2-3-8-19)18-9-11-20(12-10-18)15-16-5-4-6-17-15/h4-6,13H,2-3,7-12H2,1H3/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.383 g/mol  logS: -1.80979  SlogP: 0.6095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535219  Sterimol/B1: 2.18556  Sterimol/B2: 2.44003  Sterimol/B3: 5.0431
  Sterimol/B4: 5.30269  Sterimol/L: 17.215 
 
 Surface and Volume Properties
  Accessible surface: 535.873  Positive charged surface: 442.825  Negative charged surface: 93.0484  Volume: 289.75
  Hydrophobic surface: 457.714  Hydrophilic surface: 78.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00417916
ASINEX-ZINC04968842