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CHEMBLOCK-ZINC04698291

 MMsINC code: MMs00570763
Type: Ionized
Formula: C20H19N2O3+
SMILES:   O1c2c(OC1)cc1-n3c(ccc3)C([NH2+]Cc1c2)c1ccc(OC)cc1
InChI:   InChI=1/C20H18N2O3/c1-23-15-6-4-13(5-7-15)20-16-3-2-8-22(16)17-10-19-18(24-12-25-19)9-14(17)11-21-20/h2-10,20-21H,11-12H2,1H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.383 g/mol  logS: -3.31078  SlogP: 2.7429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916481  Sterimol/B1: 3.24935  Sterimol/B2: 3.89783  Sterimol/B3: 4.34685
  Sterimol/B4: 6.62751  Sterimol/L: 18.2998 
 
 Surface and Volume Properties
  Accessible surface: 568.953  Positive charged surface: 389.899  Negative charged surface: 179.054  Volume: 321.375
  Hydrophobic surface: 455.5  Hydrophilic surface: 113.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00570762
CHEMBLOCK-ZINC04698291