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ASINEX-ZINC04162227

 MMsINC code: MMs00313265
Type: Neutral
Formula: C22H30N6O2
SMILES:   OC1CCN(CC1)C(C1=Cc2cc(ccc2NC1=O)CC)c1nnnn1C(C)(C)C
InChI:   InChI=1/C22H30N6O2/c1-5-14-6-7-18-15(12-14)13-17(21(30)23-18)19(27-10-8-16(29)9-11-27)20-24-25-26-28(20)22(2,3)4/h6-7,12-13,16,19,29H,5,8-11H2,1-4H3,(H,23,30)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=92.8683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.522 g/mol  logS: -3.88759  SlogP: 2.93097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161136  Sterimol/B1: 2.14281  Sterimol/B2: 6.09889  Sterimol/B3: 6.57749
  Sterimol/B4: 7.03244  Sterimol/L: 15.5032 
 
 Surface and Volume Properties
  Accessible surface: 662.134  Positive charged surface: 432.761  Negative charged surface: 196.623  Volume: 399.125
  Hydrophobic surface: 478.901  Hydrophilic surface: 183.233
 
 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


MMs00313266
ASINEX-ZINC04162227