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ASINEX-ZINC04370711

 MMsINC code: MMs00327638
Type: Ionized
Formula: C18H30N5O2+
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)C(C)C)C[NH+]1CC(CC(C1)C)C)C
InChI:   InChI=1/C18H29N5O2/c1-11(2)23-14(10-22-8-12(3)7-13(4)9-22)19-16-15(23)17(24)21(6)18(25)20(16)5/h11-13H,7-10H2,1-6H3/p+1/t12-,13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-9.00076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.471 g/mol  logS: -2.17932  SlogP: 1.5285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109404  Sterimol/B1: 2.3202  Sterimol/B2: 2.47222  Sterimol/B3: 5.2598
  Sterimol/B4: 8.83073  Sterimol/L: 16.1132 
 
 Surface and Volume Properties
  Accessible surface: 613.668  Positive charged surface: 493.788  Negative charged surface: 119.88  Volume: 357.25
  Hydrophobic surface: 456.697  Hydrophilic surface: 156.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00327637
ASINEX-ZINC04370711