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ASINEX-ZINC04281833

 MMsINC code: MMs00322574
Type: Ionized
Formula: C23H25N6O+
SMILES:   O=C(Nc1cc(ccc1)-c1n2N=C(c3c(-c2nn1)cccc3)C)C[NH+]1CCCCC1
InChI:   InChI=1/C23H24N6O/c1-16-19-10-3-4-11-20(19)23-26-25-22(29(23)27-16)17-8-7-9-18(14-17)24-21(30)15-28-12-5-2-6-13-28/h3-4,7-11,14H,2,5-6,12-13,15H2,1H3,(H,24,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.494 g/mol  logS: -6.74625  SlogP: 2.2051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339016  Sterimol/B1: 2.69684  Sterimol/B2: 4.58185  Sterimol/B3: 4.62956
  Sterimol/B4: 7.50869  Sterimol/L: 19.9505 
 
 Surface and Volume Properties
  Accessible surface: 702.023  Positive charged surface: 468.828  Negative charged surface: 233.196  Volume: 394
  Hydrophobic surface: 590.25  Hydrophilic surface: 111.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00322573
ASINEX-ZINC04281833