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CHEMBLOCK-ZINC04629059

 MMsINC code: MMs00566919
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.541 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: 0.103629  Sterimol/B1: 3.08224  Sterimol/B2: 4.05773  Sterimol/B3: 4.55077
  Sterimol/B4: 6.60863  Sterimol/L: 17.8697 
 
 Surface and Volume Properties
  Accessible surface: 564.973  Positive charged surface: 386.695  Negative charged surface: 178.278  Volume: 315.125
  Hydrophobic surface: 450.356  Hydrophilic surface: 114.617
 
 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


MMs00566920
CHEMBLOCK-ZINC04629059