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ASINEX-ZINC02224163

 MMsINC code: MMs00265737
Type: Neutral
Formula: C21H28N6O3
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CC(O)c1ccccc1)N1CCN(CC1)CC)C
InChI:   InChI=1/C21H28N6O3/c1-4-25-10-12-26(13-11-25)20-22-18-17(19(29)24(3)21(30)23(18)2)27(20)14-16(28)15-8-6-5-7-9-15/h5-9,16,28H,4,10-14H2,1-3H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.494 g/mol  logS: -3.15678  SlogP: 1.7623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753603  Sterimol/B1: 2.16467  Sterimol/B2: 4.66867  Sterimol/B3: 4.76013
  Sterimol/B4: 10.2623  Sterimol/L: 16.8149 
 
 Surface and Volume Properties
  Accessible surface: 671.083  Positive charged surface: 509.037  Negative charged surface: 162.046  Volume: 393.875
  Hydrophobic surface: 536.722  Hydrophilic surface: 134.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00265738
ASINEX-ZINC02224163