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COMGENEX-ZINC04157221

 MMsINC code: MMs01129673
Type: Neutral
Formula: C22H28N3O3+
SMILES:   O(C)c1cc(ccc1)C(CC(=O)NCCCOC)c1n2c([nH+]c1)C(=CC=C2)C
InChI:   InChI=1/C22H27N3O3/c1-16-7-5-11-25-20(15-24-22(16)25)19(14-21(26)23-10-6-12-27-2)17-8-4-9-18(13-17)28-3/h4-5,7-9,11,13,15,19H,6,10,12,14H2,1-3H3,(H,23,26)/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.484 g/mol  logS: -2.88797  SlogP: 2.8731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748225  Sterimol/B1: 2.53457  Sterimol/B2: 4.5163  Sterimol/B3: 4.58129
  Sterimol/B4: 10.3619  Sterimol/L: 20.3298 
 
 Surface and Volume Properties
  Accessible surface: 716.296  Positive charged surface: 562.876  Negative charged surface: 153.42  Volume: 392.75
  Hydrophobic surface: 599.591  Hydrophilic surface: 116.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules


MMs01129674
COMGENEX-ZINC04157221