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ENAMINE-ZINC01470681

 MMsINC code: MMs01241628
Type: Neutral
Formula: C23H23N2O3+
SMILES:   O(C)c1cc(ccc1OC)-c1[nH+]c2c(n1CCOc1ccccc1)cccc2
InChI:   InChI=1/C23H22N2O3/c1-26-21-13-12-17(16-22(21)27-2)23-24-19-10-6-7-11-20(19)25(23)14-15-28-18-8-4-3-5-9-18/h3-13,16H,14-15H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.448 g/mol  logS: -6.30534  SlogP: 4.485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119565  Sterimol/B1: 2.87615  Sterimol/B2: 5.06227  Sterimol/B3: 5.31313
  Sterimol/B4: 9.55589  Sterimol/L: 15.2194 
 
 Surface and Volume Properties
  Accessible surface: 684.057  Positive charged surface: 475.889  Negative charged surface: 208.168  Volume: 377.875
  Hydrophobic surface: 623.388  Hydrophilic surface: 60.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01241629
ENAMINE-ZINC01470681