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ASINEX-ZINC04370675

MMsINC code: MMs00327613

Type: Ionized
Formula: C18H27N6O2+
SMILES:   O=C1N(C)C(=O)N(c2nc3n(c12)C(C)=C(N3CC[NH+]1CCCCC1)C)C
InChI:   InChI=1/C18H26N6O2/c1-12-13(2)24-14-15(20(3)18(26)21(4)16(14)25)19-17(24)23(12)11-10-22-8-6-5-7-9-22/h5-11H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=19.9923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.454 g/mol  logS: -2.64561  SlogP: 0.6221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474249  Sterimol/B1: 2.40801  Sterimol/B2: 2.98324  Sterimol/B3: 3.6897
  Sterimol/B4: 9.43908  Sterimol/L: 17.4306 
 
 Surface and Volume Properties
  Accessible surface: 620.947  Positive charged surface: 496.072  Negative charged surface: 124.875  Volume: 351.125
  Hydrophobic surface: 501.239  Hydrophilic surface: 119.708
 
 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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MMs00327612
ASINEX-ZINC04370675