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ENAMINE-ZINC04116700

 MMsINC code: MMs01531300
Type: Neutral
Formula: C20H20N2O2
SMILES:   O1CCN(CC1)C(c1ccc2c(nccc2)c1O)c1ccccc1
InChI:   InChI=1/C20H20N2O2/c23-20-17(9-8-15-7-4-10-21-18(15)20)19(16-5-2-1-3-6-16)22-11-13-24-14-12-22/h1-10,19,23H,11-14H2/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.392 g/mol  logS: -3.5423  SlogP: 3.4575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173752  Sterimol/B1: 2.41714  Sterimol/B2: 3.35098  Sterimol/B3: 4.8149
  Sterimol/B4: 9.61559  Sterimol/L: 14.5119 
 
 Surface and Volume Properties
  Accessible surface: 549.746  Positive charged surface: 386.355  Negative charged surface: 157.331  Volume: 316.125
  Hydrophobic surface: 487.616  Hydrophilic surface: 62.13
 
 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


MMs01531301
ENAMINE-ZINC04116700