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ANALYTICONDISCOVERY-ZINC05433938

 MMsINC code: MMs00037829
Type: Ionized
Formula: C21H23N4O3+
SMILES:   o1cccc1-c1nc(ncc1)NC1C2OCC([NH2+]Cc3ccccc3)C2OC1
InChI:   InChI=1/C21H22N4O3/c1-2-5-14(6-3-1)11-23-16-12-27-20-17(13-28-19(16)20)25-21-22-9-8-15(24-21)18-7-4-10-26-18/h1-10,16-17,19-20,23H,11-13H2,(H,22,24,25)/p+1/t16-,17-,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.44 g/mol  logS: -4.74198  SlogP: 1.7133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239362  Sterimol/B1: 3.00585  Sterimol/B2: 4.2883  Sterimol/B3: 4.4293
  Sterimol/B4: 4.49292  Sterimol/L: 22.5623 
 
 Surface and Volume Properties
  Accessible surface: 674.461  Positive charged surface: 455.337  Negative charged surface: 219.123  Volume: 368.625
  Hydrophobic surface: 573.114  Hydrophilic surface: 101.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00037828
ANALYTICONDISCOVERY-ZINC05433938