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IBS-ZINC02249669

 MMsINC code: MMs01815009
Type: Ionized
Formula: C26H33N2O2+
SMILES:   O(C)c1cc2c(n(Cc3ccccc3)c(C)c2C(=O)C[NH+]2CC(CC(C2)C)C)cc1
InChI:   InChI=1/C26H32N2O2/c1-18-12-19(2)15-27(14-18)17-25(29)26-20(3)28(16-21-8-6-5-7-9-21)24-11-10-22(30-4)13-23(24)26/h5-11,13,18-19H,12,14-17H2,1-4H3/p+1/t18-,19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.562 g/mol  logS: -5.03656  SlogP: 4.01652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102927  Sterimol/B1: 2.41439  Sterimol/B2: 4.27373  Sterimol/B3: 6.62144
  Sterimol/B4: 10.2873  Sterimol/L: 16.7234 
 
 Surface and Volume Properties
  Accessible surface: 726.991  Positive charged surface: 516.485  Negative charged surface: 205.494  Volume: 430.875
  Hydrophobic surface: 636.189  Hydrophilic surface: 90.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs01815008
IBS-ZINC02249669