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ASINEX-ZINC04861999

 MMsINC code: MMs00388688
Type: Neutral
Formula: C23H28N6O2
SMILES:   Oc1nc(nc2n(nnc12)Cc1ccccc1)C1CCCN(C1)C(=O)C1CCCCC1
InChI:   InChI=1/C23H28N6O2/c30-22-19-21(29(27-26-19)14-16-8-3-1-4-9-16)24-20(25-22)18-12-7-13-28(15-18)23(31)17-10-5-2-6-11-17/h1,3-4,8-9,17-18H,2,5-7,10-15H2,(H,24,25,30)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=79.0194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.517 g/mol  logS: -4.65013  SlogP: 3.5279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179071  Sterimol/B1: 2.52462  Sterimol/B2: 5.12113  Sterimol/B3: 6.20701
  Sterimol/B4: 8.292  Sterimol/L: 17.4818 
 
 Surface and Volume Properties
  Accessible surface: 710.169  Positive charged surface: 484.231  Negative charged surface: 225.938  Volume: 405.375
  Hydrophobic surface: 546.302  Hydrophilic surface: 163.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs00388689
ASINEX-ZINC04861999