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CHEMBLOCK-ZINC04629045

 MMsINC code: MMs00566891
Type: Neutral
Formula: C20H18N2O3
SMILES:   O1c2c(OC1)cc1-n3c(ccc3)C(NCc1c2)c1ccccc1OC
InChI:   InChI=1/C20H18N2O3/c1-23-17-7-3-2-5-14(17)20-15-6-4-8-22(15)16-10-19-18(24-12-25-19)9-13(16)11-21-20/h2-10,20-21H,11-12H2,1H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.331 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: 0.232035  Sterimol/B1: 2.2184  Sterimol/B2: 3.80947  Sterimol/B3: 5.60239
  Sterimol/B4: 7.69814  Sterimol/L: 15.5806 
 
 Surface and Volume Properties
  Accessible surface: 560.06  Positive charged surface: 384.012  Negative charged surface: 176.048  Volume: 314.125
  Hydrophobic surface: 456.707  Hydrophilic surface: 103.353
 
 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


MMs00566892
CHEMBLOCK-ZINC04629045