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IBS-ZINC02242561

 MMsINC code: MMs01813881
Type: Ionized
Formula: C23H23N4O3+
SMILES:   O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)c1nc(nc2c1oc1c2cccc1)C
InChI:   InChI=1/C23H22N4O3/c1-15-24-21-17-4-2-3-5-18(17)30-22(21)23(25-15)27-10-8-26(9-11-27)13-16-6-7-19-20(12-16)29-14-28-19/h2-7,12H,8-11,13-14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.462 g/mol  logS: -5.52485  SlogP: 2.58462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630795  Sterimol/B1: 2.33842  Sterimol/B2: 3.22319  Sterimol/B3: 4.86952
  Sterimol/B4: 10.1917  Sterimol/L: 17.6358 
 
 Surface and Volume Properties
  Accessible surface: 682.683  Positive charged surface: 486.409  Negative charged surface: 190.536  Volume: 383.625
  Hydrophobic surface: 562.038  Hydrophilic surface: 120.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01813880
IBS-ZINC02242561