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ENAMINE-ZINC02686762

 MMsINC code: MMs01285645
Type: Ionized
Formula: C22H32N3O2+
SMILES:   O(CC(O)C[NH+]1CCN(CC1)c1ncccc1)c1cc(ccc1C(C)C)C
InChI:   InChI=1/C22H31N3O2/c1-17(2)20-8-7-18(3)14-21(20)27-16-19(26)15-24-10-12-25(13-11-24)22-6-4-5-9-23-22/h4-9,14,17,19,26H,10-13,15-16H2,1-3H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.517 g/mol  logS: -3.69476  SlogP: 1.65822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339752  Sterimol/B1: 2.0725  Sterimol/B2: 3.17966  Sterimol/B3: 4.10082
  Sterimol/B4: 8.93236  Sterimol/L: 20.6658 
 
 Surface and Volume Properties
  Accessible surface: 702.798  Positive charged surface: 533.862  Negative charged surface: 168.937  Volume: 393.5
  Hydrophobic surface: 599.912  Hydrophilic surface: 102.886
 
 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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Parent related molecule:


MMs01285644
ENAMINE-ZINC02686762