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ENAMINE-ZINC05266937

 MMsINC code: MMs01605545
Type: Neutral
Formula: C20H22N4O2
SMILES:   O1c2cc(ccc2OC1)CN1CCN(CC1)Cn1c2c(nc1)cccc2
InChI:   InChI=1/C20H22N4O2/c1-2-4-18-17(3-1)21-13-24(18)14-23-9-7-22(8-10-23)12-16-5-6-19-20(11-16)26-15-25-19/h1-6,11,13H,7-10,12,14-15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.422 g/mol  logS: -3.07171  SlogP: 3.0731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799297  Sterimol/B1: 2.54749  Sterimol/B2: 3.45691  Sterimol/B3: 3.81079
  Sterimol/B4: 8.73967  Sterimol/L: 16.2671 
 
 Surface and Volume Properties
  Accessible surface: 608.166  Positive charged surface: 440.612  Negative charged surface: 167.554  Volume: 338
  Hydrophobic surface: 505.872  Hydrophilic surface: 102.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01605546
ENAMINE-ZINC05266937