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ASINEX-ZINC04537846

 MMsINC code: MMs00350123
Type: Neutral
Formula: C23H23N7O
SMILES:   OCCn1nc(/C(=C/c2cc3c(nc2N2CCCCC2)cccc3)/C#N)c(C#N)c1N
InChI:   InChI=1/C23H23N7O/c24-14-18(21-19(15-25)22(26)30(28-21)10-11-31)13-17-12-16-6-2-3-7-20(16)27-23(17)29-8-4-1-5-9-29/h2-3,6-7,12-13,31H,1,4-5,8-11,26H2/b18-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.485 g/mol  logS: -4.26398  SlogP: 3.19837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587466  Sterimol/B1: 2.96342  Sterimol/B2: 3.07472  Sterimol/B3: 4.39241
  Sterimol/B4: 10.474  Sterimol/L: 17.2665 
 
 Surface and Volume Properties
  Accessible surface: 701.526  Positive charged surface: 471.598  Negative charged surface: 225.384  Volume: 399
  Hydrophobic surface: 465.45  Hydrophilic surface: 236.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.