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ENAMINE-ZINC03431017

 MMsINC code: MMs01437571
Type: Neutral
Formula: C22H23N2O3+
SMILES:   o1cccc1C([NH+](C)C)CNC(=O)C1c2c(Oc3c1cccc3)cccc2
InChI:   InChI=1/C22H22N2O3/c1-24(2)17(20-12-7-13-26-20)14-23-22(25)21-15-8-3-5-10-18(15)27-19-11-6-4-9-16(19)21/h3-13,17,21H,14H2,1-2H3,(H,23,25)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.437 g/mol  logS: -5.17686  SlogP: 2.6147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137718  Sterimol/B1: 2.43106  Sterimol/B2: 4.74976  Sterimol/B3: 5.7252
  Sterimol/B4: 7.6023  Sterimol/L: 15.8478 
 
 Surface and Volume Properties
  Accessible surface: 629.994  Positive charged surface: 410.511  Negative charged surface: 219.483  Volume: 359.75
  Hydrophobic surface: 568.479  Hydrophilic surface: 61.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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


MMs01437572
ENAMINE-ZINC03431017