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PUBCHEM-ZINC03643030

 MMsINC code: MMs03032080
Type: Neutral
Formula: C16H26N2O3
SMILES:   O(CC(=O)NCCN(CC)CC)c1ccc(OCC)cc1
InChI:   InChI=1/C16H26N2O3/c1-4-18(5-2)12-11-17-16(19)13-21-15-9-7-14(8-10-15)20-6-3/h7-10H,4-6,11-13H2,1-3H3,(H,17,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.395 g/mol  logS: -2.53773  SlogP: 1.9221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214261  Sterimol/B1: 2.34159  Sterimol/B2: 2.38385  Sterimol/B3: 4.61689
  Sterimol/B4: 6.74772  Sterimol/L: 20.2969 
 
 Surface and Volume Properties
  Accessible surface: 624.524  Positive charged surface: 451.527  Negative charged surface: 172.997  Volume: 309
  Hydrophobic surface: 488.771  Hydrophilic surface: 135.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03032081
PUBCHEM-ZINC03643030