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ASINEX-ZINC02214399

 MMsINC code: MMs00265459
Type: Ionized
Formula: C23H28N5O2+
SMILES:   O=C(Nc1cc2nc(n(c2cc1)C)C[NH+]1CCN(CC1)C(=O)C)c1ccccc1C
InChI:   InChI=1/C23H27N5O2/c1-16-6-4-5-7-19(16)23(30)24-18-8-9-21-20(14-18)25-22(26(21)3)15-27-10-12-28(13-11-27)17(2)29/h4-9,14H,10-13,15H2,1-3H3,(H,24,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.51 g/mol  logS: -4.04416  SlogP: 2.00662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446228  Sterimol/B1: 2.22226  Sterimol/B2: 2.29032  Sterimol/B3: 5.01124
  Sterimol/B4: 9.31735  Sterimol/L: 20.9413 
 
 Surface and Volume Properties
  Accessible surface: 725.654  Positive charged surface: 500.25  Negative charged surface: 225.403  Volume: 408
  Hydrophobic surface: 623.758  Hydrophilic surface: 101.896
 
 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:


MMs00265458
ASINEX-ZINC02214399