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ASINEX-ZINC04940839

 MMsINC code: MMs00406641
Type: Ionized
Formula: C20H31N6O2+
SMILES:   O=C1N(CC[NH+]2CCCCC2)C(=O)N(c2nc3n(c12)C(C)=C(N3C(C)C)C)C
InChI:   InChI=1/C20H30N6O2/c1-13(2)25-14(3)15(4)26-16-17(21-19(25)26)22(5)20(28)24(18(16)27)12-11-23-9-7-6-8-10-23/h13H,6-12H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.9006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.508 g/mol  logS: -3.30003  SlogP: 1.4007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434775  Sterimol/B1: 2.37222  Sterimol/B2: 2.79871  Sterimol/B3: 4.44136
  Sterimol/B4: 9.04104  Sterimol/L: 18.707 
 
 Surface and Volume Properties
  Accessible surface: 671.357  Positive charged surface: 523.507  Negative charged surface: 147.85  Volume: 387.625
  Hydrophobic surface: 537.508  Hydrophilic surface: 133.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00406640
ASINEX-ZINC04940839