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PUBCHEM-ZINC06570994

 MMsINC code: MMs03803550
Type: Neutral
Formula: C20H20N2O2
SMILES:   O(C)c1c2c(ccc1OC)C(NCC2)c1c2c(ncc1)cccc2
InChI:   InChI=1/C20H20N2O2/c1-23-18-8-7-14-16(20(18)24-2)10-12-22-19(14)15-9-11-21-17-6-4-3-5-13(15)17/h3-9,11,19,22H,10,12H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.392 g/mol  logS: -3.76645  SlogP: 3.58257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163565  Sterimol/B1: 2.13707  Sterimol/B2: 4.15462  Sterimol/B3: 4.53184
  Sterimol/B4: 9.38043  Sterimol/L: 14.2862 
 
 Surface and Volume Properties
  Accessible surface: 556.43  Positive charged surface: 420.819  Negative charged surface: 132.914  Volume: 315.75
  Hydrophobic surface: 502.114  Hydrophilic surface: 54.316
 
 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


MMs03803551
PUBCHEM-ZINC06570994