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KEYORGANICS-ZINC03016351

 MMsINC code: MMs02111293
Type: Neutral
Formula: C20H20N4O2
SMILES:   O1c2cc(ccc2OC1)CN1CCN(CC1)c1nc2c(nc1)cccc2
InChI:   InChI=1/C20H20N4O2/c1-2-4-17-16(3-1)21-12-20(22-17)24-9-7-23(8-10-24)13-15-5-6-18-19(11-15)26-14-25-18/h1-6,11-12H,7-10,13-14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.406 g/mol  logS: -2.69248  SlogP: 2.9471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931893  Sterimol/B1: 3.07479  Sterimol/B2: 3.42171  Sterimol/B3: 4.73286
  Sterimol/B4: 5.72788  Sterimol/L: 18.9306 
 
 Surface and Volume Properties
  Accessible surface: 604.34  Positive charged surface: 435.08  Negative charged surface: 169.26  Volume: 330.375
  Hydrophobic surface: 493.57  Hydrophilic surface: 110.77
 
 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


MMs02111294
KEYORGANICS-ZINC03016351