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ENAMINE-ZINC05693420

 MMsINC code: MMs01634231
Type: Neutral
Formula: C23H27N4O3+
SMILES:   O1CCN(CC1)c1ccc(cc1)\C=C(/C(=O)NCCOC)\c1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C23H26N4O3/c1-29-13-10-24-23(28)19(22-25-20-4-2-3-5-21(20)26-22)16-17-6-8-18(9-7-17)27-11-14-30-15-12-27/h2-9,16H,10-15H2,1H3,(H,24,28)(H,25,26)/p+1/b19-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.494 g/mol  logS: -4.40298  SlogP: 2.1218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620647  Sterimol/B1: 2.42093  Sterimol/B2: 4.71152  Sterimol/B3: 5.11024
  Sterimol/B4: 6.68316  Sterimol/L: 17.9583 
 
 Surface and Volume Properties
  Accessible surface: 685.214  Positive charged surface: 521.04  Negative charged surface: 164.174  Volume: 400.25
  Hydrophobic surface: 583.942  Hydrophilic surface: 101.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01634232
ENAMINE-ZINC05693420