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ASINEX-ZINC02224163

 MMsINC code: MMs00265738
Type: Ionized
Formula: C21H29N6O3+
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CC(O)c1ccccc1)N1CC[NH+](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/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.502 g/mol  logS: -3.13239  SlogP: 0.3452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101494  Sterimol/B1: 3.03518  Sterimol/B2: 3.7471  Sterimol/B3: 5.2088
  Sterimol/B4: 7.37323  Sterimol/L: 16.5182 
 
 Surface and Volume Properties
  Accessible surface: 643.691  Positive charged surface: 506.573  Negative charged surface: 137.117  Volume: 399.625
  Hydrophobic surface: 483.056  Hydrophilic surface: 160.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00265737
ASINEX-ZINC02224163