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ANALYTICONDISCOVERY-ZINC05413173

 MMsINC code: MMs00036637
Type: Ionized
Formula: C23H24N5O3+
SMILES:   O1C2C(OCC2[NH2+]Cc2cc(ccc2)C#N)C(n2nnc(c2)COc2ccccc2)C1
InChI:   InChI=1/C23H23N5O3/c24-10-16-5-4-6-17(9-16)11-25-20-14-30-23-21(15-31-22(20)23)28-12-18(26-27-28)13-29-19-7-2-1-3-8-19/h1-9,12,20-23,25H,11,13-15H2/p+1/t20-,21-,22+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.477 g/mol  logS: -3.65073  SlogP: 1.82798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579452  Sterimol/B1: 2.83059  Sterimol/B2: 4.37755  Sterimol/B3: 4.39238
  Sterimol/B4: 9.64671  Sterimol/L: 19.0048 
 
 Surface and Volume Properties
  Accessible surface: 732.375  Positive charged surface: 453.301  Negative charged surface: 279.073  Volume: 402.375
  Hydrophobic surface: 540.454  Hydrophilic surface: 191.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs00036636
ANALYTICONDISCOVERY-ZINC05413173