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ASINEX-ZINC04217666

 MMsINC code: MMs00318678
Type: Neutral
Formula: C16H23N3O
SMILES:   O=C(N1CCCC1)c1cccnc1N1CCCCC1C
InChI:   InChI=1/C16H23N3O/c1-13-7-2-3-12-19(13)15-14(8-6-9-17-15)16(20)18-10-4-5-11-18/h6,8-9,13H,2-5,7,10-12H2,1H3/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.38 g/mol  logS: -2.03929  SlogP: 2.6964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17359  Sterimol/B1: 2.4503  Sterimol/B2: 4.14667  Sterimol/B3: 5.94557
  Sterimol/B4: 5.95205  Sterimol/L: 13.0553 
 
 Surface and Volume Properties
  Accessible surface: 504.965  Positive charged surface: 399.963  Negative charged surface: 105.002  Volume: 282
  Hydrophobic surface: 460.207  Hydrophilic surface: 44.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.