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COMGENEX-ZINC06838602

 MMsINC code: MMs01216581
Type: Ionized
Formula: C22H28N3O2+
SMILES:   O(C)c1ccc(cc1)C(CC(=O)NCC[NH+](C)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H27N3O2/c1-25(2)13-12-23-22(26)14-19(16-8-10-17(27-3)11-9-16)20-15-24-21-7-5-4-6-18(20)21/h4-11,15,19,24H,12-14H2,1-3H3,(H,23,26)/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.485 g/mol  logS: -3.33064  SlogP: 1.9592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772629  Sterimol/B1: 2.17857  Sterimol/B2: 3.46475  Sterimol/B3: 4.55701
  Sterimol/B4: 9.49979  Sterimol/L: 18.929 
 
 Surface and Volume Properties
  Accessible surface: 665.064  Positive charged surface: 500.667  Negative charged surface: 163.184  Volume: 383.125
  Hydrophobic surface: 522.602  Hydrophilic surface: 142.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs01216580
COMGENEX-ZINC06838602