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ENAMINE-ZINC06559787

 MMsINC code: MMs01674087
Type: Neutral
Formula: C23H31N2O3+
SMILES:   O(C(c1ccccc1C)c1ccccc1)CC(O)C[NH+]1CCC(CC1)C(=O)N
InChI:   InChI=1/C23H30N2O3/c1-17-7-5-6-10-21(17)22(18-8-3-2-4-9-18)28-16-20(26)15-25-13-11-19(12-14-25)23(24)27/h2-10,19-20,22,26H,11-16H2,1H3,(H2,24,27)/p+1/t20-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.512 g/mol  logS: -4.00128  SlogP: 1.33762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908082  Sterimol/B1: 2.22293  Sterimol/B2: 3.40321  Sterimol/B3: 6.82565
  Sterimol/B4: 8.39193  Sterimol/L: 18.9859 
 
 Surface and Volume Properties
  Accessible surface: 691.992  Positive charged surface: 471.621  Negative charged surface: 220.37  Volume: 399.375
  Hydrophobic surface: 549.723  Hydrophilic surface: 142.269
 
 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


MMs01674088
ENAMINE-ZINC06559787