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CHEMBRIDGE-ZINC04988062

 MMsINC code: MMs00820573
Type: Neutral
Formula: C17H28N2O2
SMILES:   O(CCCC)c1ccc(cc1)CN1CCN(CC1)CCO
InChI:   InChI=1/C17H28N2O2/c1-2-3-14-21-17-6-4-16(5-7-17)15-19-10-8-18(9-11-19)12-13-20/h4-7,20H,2-3,8-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.423 g/mol  logS: -2.1951  SlogP: 2.2418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433164  Sterimol/B1: 3.14928  Sterimol/B2: 3.31972  Sterimol/B3: 3.69429
  Sterimol/B4: 6.32737  Sterimol/L: 18.0668 
 
 Surface and Volume Properties
  Accessible surface: 599.773  Positive charged surface: 482.394  Negative charged surface: 117.378  Volume: 312.875
  Hydrophobic surface: 511.653  Hydrophilic surface: 88.12
 
 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


MMs00820574
CHEMBRIDGE-ZINC04988062