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ASINEX-ZINC00782379

 MMsINC code: MMs00161714
Type: Neutral
Formula: C22H30N6O2
SMILES:   OC1CCN(CC1)C(C1=Cc2c(NC1=O)c(cc(c2)C)C)c1nnnn1C(C)(C)C
InChI:   InChI=1/C22H30N6O2/c1-13-10-14(2)18-15(11-13)12-17(21(30)23-18)19(27-8-6-16(29)7-9-27)20-24-25-26-28(20)22(3,4)5/h10-12,16,19,29H,6-9H2,1-5H3,(H,23,30)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=98.8121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.522 g/mol  logS: -3.53284  SlogP: 2.98544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182794  Sterimol/B1: 2.29326  Sterimol/B2: 5.46691  Sterimol/B3: 7.12322
  Sterimol/B4: 7.64083  Sterimol/L: 14.8581 
 
 Surface and Volume Properties
  Accessible surface: 650.387  Positive charged surface: 418.439  Negative charged surface: 198.535  Volume: 399.125
  Hydrophobic surface: 503.188  Hydrophilic surface: 147.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00161715
ASINEX-ZINC00782379