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CHEMBRIDGE-ZINC03001308

 MMsINC code: MMs00750010
Type: Neutral
Formula: C17H28N2O3
SMILES:   O(CCOCCN1CCN(CC1)C)c1cc(OCC)ccc1
InChI:   InChI=1/C17H28N2O3/c1-3-21-16-5-4-6-17(15-16)22-14-13-20-12-11-19-9-7-18(2)8-10-19/h4-6,15H,3,7-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.422 g/mol  logS: -1.90011  SlogP: 1.7281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938845  Sterimol/B1: 2.69816  Sterimol/B2: 2.98901  Sterimol/B3: 6.14143
  Sterimol/B4: 6.75268  Sterimol/L: 18.5606 
 
 Surface and Volume Properties
  Accessible surface: 639.038  Positive charged surface: 532.885  Negative charged surface: 106.154  Volume: 322.125
  Hydrophobic surface: 596.229  Hydrophilic surface: 42.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00750011
CHEMBRIDGE-ZINC03001308