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ENAMINE-ZINC05866391

 MMsINC code: MMs01643699
Type: Neutral
Formula: C23H33N2O3+
SMILES:   O(CC)c1ccccc1N1CC[NH+](CC1)CC(O)COc1cc(ccc1)CC
InChI:   InChI=1/C23H32N2O3/c1-3-19-8-7-9-21(16-19)28-18-20(26)17-24-12-14-25(15-13-24)22-10-5-6-11-23(22)27-4-2/h5-11,16,20,26H,3-4,12-15,17-18H2,1-2H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.528 g/mol  logS: -4.34354  SlogP: 1.79247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546394  Sterimol/B1: 2.29786  Sterimol/B2: 3.80422  Sterimol/B3: 6.37611
  Sterimol/B4: 7.02479  Sterimol/L: 21.4912 
 
 Surface and Volume Properties
  Accessible surface: 719.683  Positive charged surface: 535.985  Negative charged surface: 183.698  Volume: 408.25
  Hydrophobic surface: 619.518  Hydrophilic surface: 100.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01643700
ENAMINE-ZINC05866391