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ENAMINE-ZINC05511532

 MMsINC code: MMs01618656
Type: Neutral
Formula: C25H27N2O3+
SMILES:   o1cccc1C([NH+]1CCCCC1)CNC(=O)C1c2c(Oc3c1cccc3)cccc2
InChI:   InChI=1/C25H26N2O3/c28-25(26-17-20(23-13-8-16-29-23)27-14-6-1-7-15-27)24-18-9-2-4-11-21(18)30-22-12-5-3-10-19(22)24/h2-5,8-13,16,20,24H,1,6-7,14-15,17H2,(H,26,28)/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.502 g/mol  logS: -5.93101  SlogP: 3.539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284219  Sterimol/B1: 2.78114  Sterimol/B2: 2.78832  Sterimol/B3: 7.27917
  Sterimol/B4: 9.6093  Sterimol/L: 15.5552 
 
 Surface and Volume Properties
  Accessible surface: 667.48  Positive charged surface: 435.736  Negative charged surface: 231.744  Volume: 403.5
  Hydrophobic surface: 640.201  Hydrophilic surface: 27.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs01618657
ENAMINE-ZINC05511532