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COMGENEX-ZINC04803963

 MMsINC code: MMs01163047
Type: Ionized
Formula: C23H35N2O2+
SMILES:   O(CC(O)C[NH+](Cc1n(ccc1)Cc1ccc(cc1)C(C)(C)C)C1CC1)C
InChI:   InChI=1/C23H34N2O2/c1-23(2,3)19-9-7-18(8-10-19)14-24-13-5-6-21(24)15-25(20-11-12-20)16-22(26)17-27-4/h5-10,13,20,22,26H,11-12,14-17H2,1-4H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.545 g/mol  logS: -4.00205  SlogP: 2.9213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119968  Sterimol/B1: 4.37143  Sterimol/B2: 4.75982  Sterimol/B3: 5.16244
  Sterimol/B4: 7.02004  Sterimol/L: 17.6668 
 
 Surface and Volume Properties
  Accessible surface: 698.798  Positive charged surface: 528.092  Negative charged surface: 170.707  Volume: 411.625
  Hydrophobic surface: 571.033  Hydrophilic surface: 127.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01163046
COMGENEX-ZINC04803963