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ASINEX-ZINC04316484

 MMsINC code: MMs00325233
Type: Ionized
Formula: C22H29N6O2+
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CC(C)=C)N1CC[NH+](CC1)CCc1ccccc1)C
InChI:   InChI=1/C22H28N6O2/c1-16(2)15-28-18-19(25(3)22(30)24-20(18)29)23-21(28)27-13-11-26(12-14-27)10-9-17-7-5-4-6-8-17/h4-8H,1,9-15H2,2-3H3,(H,24,29,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.514 g/mol  logS: -3.68836  SlogP: 0.97277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537583  Sterimol/B1: 2.31592  Sterimol/B2: 3.72919  Sterimol/B3: 5.43587
  Sterimol/B4: 7.2503  Sterimol/L: 20.3974 
 
 Surface and Volume Properties
  Accessible surface: 688.067  Positive charged surface: 486.183  Negative charged surface: 201.884  Volume: 408.75
  Hydrophobic surface: 490.829  Hydrophilic surface: 197.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00325232
ASINEX-ZINC04316484