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ENAMINE-ZINC03345214

 MMsINC code: MMs01385810
Type: Neutral
Formula: C23H31N2O3+
SMILES:   O(C(c1ccccc1C)c1ccccc1)CC(O)C[NH+]1CCN(CC1)C(=O)C
InChI:   InChI=1/C23H30N2O3/c1-18-8-6-7-11-22(18)23(20-9-4-3-5-10-20)28-17-21(27)16-24-12-14-25(15-13-24)19(2)26/h3-11,21,23,27H,12-17H2,1-2H3/p+1/t21-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.512 g/mol  logS: -3.63664  SlogP: 1.30442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786989  Sterimol/B1: 2.40412  Sterimol/B2: 5.37544  Sterimol/B3: 6.29874
  Sterimol/B4: 6.34037  Sterimol/L: 18.9592 
 
 Surface and Volume Properties
  Accessible surface: 695.711  Positive charged surface: 478.452  Negative charged surface: 217.259  Volume: 400.875
  Hydrophobic surface: 615.493  Hydrophilic surface: 80.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs01385811
ENAMINE-ZINC03345214