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COMGENEX-ZINC06683177

 MMsINC code: MMs01181343
Type: Neutral
Formula: C25H31N2O3+
SMILES:   O1c2c(OC1)cccc2CN(C(=O)C1CCc2c(C1)cccc2)CC[NH+]1CCCC1
InChI:   InChI=1/C25H30N2O3/c28-25(21-11-10-19-6-1-2-7-20(19)16-21)27(15-14-26-12-3-4-13-26)17-22-8-5-9-23-24(22)30-18-29-23/h1-2,5-9,21H,3-4,10-18H2/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.534 g/mol  logS: -4.09094  SlogP: 2.49404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874599  Sterimol/B1: 2.85462  Sterimol/B2: 4.38005  Sterimol/B3: 5.06062
  Sterimol/B4: 8.17561  Sterimol/L: 16.6979 
 
 Surface and Volume Properties
  Accessible surface: 685.837  Positive charged surface: 493.92  Negative charged surface: 191.917  Volume: 415.625
  Hydrophobic surface: 600.438  Hydrophilic surface: 85.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs01181344
COMGENEX-ZINC06683177