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ASINEX-ZINC04212292

 MMsINC code: MMs00317819
Type: Ionized
Formula: C20H27N6O3+
SMILES:   OC1CC[NH+](CC1)C(C1=Cc2c(NC1=O)c(ccc2)C)c1nnnn1CCOC
InChI:   InChI=1/C20H26N6O3/c1-13-4-3-5-14-12-16(20(28)21-17(13)14)18(25-8-6-15(27)7-9-25)19-22-23-24-26(19)10-11-29-2/h3-5,12,15,18,27H,6-11H2,1-2H3,(H,21,28)/p+1/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=24.3808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.475 g/mol  logS: -2.19554  SlogP: 0.10622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181542  Sterimol/B1: 2.4873  Sterimol/B2: 5.93793  Sterimol/B3: 6.59716
  Sterimol/B4: 8.85513  Sterimol/L: 14.051 
 
 Surface and Volume Properties
  Accessible surface: 661.137  Positive charged surface: 451.114  Negative charged surface: 177.284  Volume: 381.875
  Hydrophobic surface: 524.775  Hydrophilic surface: 136.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00317818
ASINEX-ZINC04212292