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ENAMINE-ZINC03434375

 MMsINC code: MMs01439616
Type: Neutral
Formula: C23H31N2O3+
SMILES:   O(CC(O)C[NH+]1CCN(CC1)c1ccccc1O)C1CCCc2c1cccc2
InChI:   InChI=1/C23H30N2O3/c26-19(17-28-23-11-5-7-18-6-1-2-8-20(18)23)16-24-12-14-25(15-13-24)21-9-3-4-10-22(21)27/h1-4,6,8-10,19,23,26-27H,5,7,11-17H2/p+1/t19-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.512 g/mol  logS: -3.58154  SlogP: 1.64767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328348  Sterimol/B1: 2.53442  Sterimol/B2: 3.45318  Sterimol/B3: 3.64773
  Sterimol/B4: 7.22192  Sterimol/L: 20.8455 
 
 Surface and Volume Properties
  Accessible surface: 694.052  Positive charged surface: 513.349  Negative charged surface: 180.703  Volume: 395.125
  Hydrophobic surface: 603.093  Hydrophilic surface: 90.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01439617
ENAMINE-ZINC03434375