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COMGENEX-ZINC04157885

 MMsINC code: MMs01129813
Type: Neutral
Formula: C22H24N3O3+
SMILES:   O1c2cc(ccc2OC1)C(CC(=O)N1CCCC1)c1n2c([nH+]c1)C=C(C=C2)C
InChI:   InChI=1/C22H23N3O3/c1-15-6-9-25-18(13-23-21(25)10-15)17(12-22(26)24-7-2-3-8-24)16-4-5-19-20(11-16)28-14-27-19/h4-6,9-11,13,17H,2-3,7-8,12,14H2,1H3/p+1/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=57.1841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.452 g/mol  logS: -3.20812  SlogP: 3.0629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135309  Sterimol/B1: 2.28454  Sterimol/B2: 3.03531  Sterimol/B3: 5.37972
  Sterimol/B4: 9.88743  Sterimol/L: 16.9167 
 
 Surface and Volume Properties
  Accessible surface: 651.968  Positive charged surface: 489.696  Negative charged surface: 162.272  Volume: 370
  Hydrophobic surface: 507.575  Hydrophilic surface: 144.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01129814
COMGENEX-ZINC04157885