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CHEMBLOCK-ZINC04698291

 MMsINC code: MMs00570762
Type: Neutral
Formula: C20H18N2O3
SMILES:   O1c2c(OC1)cc1-n3c(ccc3)C(NCc1c2)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/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.1 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.375 g/mol  logS: -3.33517  SlogP: 3.7691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965008  Sterimol/B1: 3.18205  Sterimol/B2: 4.19875  Sterimol/B3: 4.36926
  Sterimol/B4: 6.5035  Sterimol/L: 17.8066 
 
 Surface and Volume Properties
  Accessible surface: 559.544  Positive charged surface: 374.684  Negative charged surface: 184.859  Volume: 314.125
  Hydrophobic surface: 448.127  Hydrophilic surface: 111.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs00570763
CHEMBLOCK-ZINC04698291