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ENAMINE-ZINC04906191

 MMsINC code: MMs01563708
Type: Tautomer
Formula: C20H22N4O2
SMILES:   O=C/1N(C(=O)c2c(cccc2)\C\1=C/NCCCN(C)C)c1ncccc1
InChI:   InChI=1/C20H22N4O2/c1-23(2)13-7-11-21-14-17-15-8-3-4-9-16(15)19(25)24(20(17)26)18-10-5-6-12-22-18/h3-6,8-10,12,14,21H,7,11,13H2,1-2H3/b17-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.422 g/mol  logS: -2.96047  SlogP: 2.1508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295207  Sterimol/B1: 2.54327  Sterimol/B2: 3.17042  Sterimol/B3: 4.01459
  Sterimol/B4: 8.08563  Sterimol/L: 19.2485 
 
 Surface and Volume Properties
  Accessible surface: 633.862  Positive charged surface: 441.537  Negative charged surface: 192.326  Volume: 345.375
  Hydrophobic surface: 547.514  Hydrophilic surface: 86.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01563707
ENAMINE-ZINC04906191