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COMGENEX-ZINC06770644

 MMsINC code: MMs01203687
Type: Neutral
Formula: C26H33N2O3+
SMILES:   O1c2cc(ccc2OC1)CN(C(=O)C1CCc2c(C1)cccc2)CC1[NH+](CCC1)CC
InChI:   InChI=1/C26H32N2O3/c1-2-27-13-5-8-23(27)17-28(16-19-9-12-24-25(14-19)31-18-30-24)26(29)22-11-10-20-6-3-4-7-21(20)15-22/h3-4,6-7,9,12,14,22-23H,2,5,8,10-11,13,15-18H2,1H3/p+1/t22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.561 g/mol  logS: -4.41815  SlogP: 2.88254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210146  Sterimol/B1: 2.16704  Sterimol/B2: 3.039  Sterimol/B3: 6.53202
  Sterimol/B4: 10.5476  Sterimol/L: 17.1808 
 
 Surface and Volume Properties
  Accessible surface: 697.25  Positive charged surface: 481.069  Negative charged surface: 216.181  Volume: 431.125
  Hydrophobic surface: 590.159  Hydrophilic surface: 107.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01203688
COMGENEX-ZINC06770644