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CHEMDIV-ZINC00213525

 MMsINC code: MMs00841168
Type: Neutral
Formula: C17H28N2O4
SMILES:   O(CC)c1c(OCC)cc(cc1OCC)C(=O)NCCN(C)C
InChI:   InChI=1/C17H28N2O4/c1-6-21-14-11-13(17(20)18-9-10-19(4)5)12-15(22-7-2)16(14)23-8-3/h11-12H,6-10H2,1-5H3,(H,18,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.421 g/mol  logS: -2.56167  SlogP: 2.1741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282782  Sterimol/B1: 2.55459  Sterimol/B2: 2.88783  Sterimol/B3: 3.30321
  Sterimol/B4: 10.9261  Sterimol/L: 17.5322 
 
 Surface and Volume Properties
  Accessible surface: 657.429  Positive charged surface: 527.155  Negative charged surface: 130.274  Volume: 334
  Hydrophobic surface: 531.237  Hydrophilic surface: 126.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00841169
CHEMDIV-ZINC00213525