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CHEMDIV-ZINC00465789

 MMsINC code: MMs00853732
Type: Neutral
Formula: C17H26N2O3
SMILES:   OC(CN(CCO)CCO)Cn1c2c(cccc2)c(C)c1C
InChI:   InChI=1/C17H26N2O3/c1-13-14(2)19(17-6-4-3-5-16(13)17)12-15(22)11-18(7-9-20)8-10-21/h3-6,15,20-22H,7-12H2,1-2H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.58 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.406 g/mol  logS: -1.33292  SlogP: 1.17204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788616  Sterimol/B1: 2.87751  Sterimol/B2: 3.01199  Sterimol/B3: 4.08677
  Sterimol/B4: 7.7081  Sterimol/L: 14.6132 
 
 Surface and Volume Properties
  Accessible surface: 558.986  Positive charged surface: 420.386  Negative charged surface: 133.035  Volume: 312.875
  Hydrophobic surface: 465.399  Hydrophilic surface: 93.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs00853733
CHEMDIV-ZINC00465789