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ASINEX-ZINC04384188

 MMsINC code: MMs00328754
Type: Ionized
Formula: C17H27N6O3+
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CC(=O)N)C[NH+]1CC(CC(C1)C)C)C
InChI:   InChI=1/C17H26N6O3/c1-10-5-11(2)7-22(6-10)9-13-19-15-14(23(13)8-12(18)24)16(25)21(4)17(26)20(15)3/h10-11H,5-9H2,1-4H3,(H2,18,24)/p+1/t10-,11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-30.3421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.442 g/mol  logS: -1.80346  SlogP: -0.3962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143466  Sterimol/B1: 2.35214  Sterimol/B2: 2.86259  Sterimol/B3: 6.22181
  Sterimol/B4: 7.381  Sterimol/L: 16.0512 
 
 Surface and Volume Properties
  Accessible surface: 598.585  Positive charged surface: 495.459  Negative charged surface: 103.126  Volume: 347.375
  Hydrophobic surface: 402.556  Hydrophilic surface: 196.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00328753
ASINEX-ZINC04384188