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PUBCHEM-ZINC00038242

 MMsINC code: MMs02628445
Type: Neutral
Formula: C20H20N2O2
SMILES:   Oc1c2ncccc2ccc1C(N1CCCC1)c1cc(O)ccc1
InChI:   InChI=1/C20H20N2O2/c23-16-7-3-5-15(13-16)19(22-11-1-2-12-22)17-9-8-14-6-4-10-21-18(14)20(17)24/h3-10,13,19,23-24H,1-2,11-12H2/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.392 g/mol  logS: -3.44125  SlogP: 3.9267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168416  Sterimol/B1: 2.52584  Sterimol/B2: 3.9816  Sterimol/B3: 5.63039
  Sterimol/B4: 7.97935  Sterimol/L: 13.9395 
 
 Surface and Volume Properties
  Accessible surface: 552.049  Positive charged surface: 379.154  Negative charged surface: 167.493  Volume: 313.375
  Hydrophobic surface: 453.984  Hydrophilic surface: 98.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02628446
PUBCHEM-ZINC00038242