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IBS-ZINC01239394

 MMsINC code: MMs01762990
Type: Ionized
Formula: C20H23N4O2+
SMILES:   O(C)c1cccc(-c2nc(N3CC[NH+](CC3)C)c3c(n2)cccc3)c1O
InChI:   InChI=1/C20H22N4O2/c1-23-10-12-24(13-11-23)20-14-6-3-4-8-16(14)21-19(22-20)15-7-5-9-17(26-2)18(15)25/h3-9,25H,10-13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.43 g/mol  logS: -4.76952  SlogP: 1.3457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321095  Sterimol/B1: 2.95751  Sterimol/B2: 3.27316  Sterimol/B3: 3.89952
  Sterimol/B4: 9.05576  Sterimol/L: 17.9469 
 
 Surface and Volume Properties
  Accessible surface: 614.639  Positive charged surface: 456.404  Negative charged surface: 147.437  Volume: 346.5
  Hydrophobic surface: 501.914  Hydrophilic surface: 112.725
 
 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:


MMs01762989
IBS-ZINC01239394