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PUBCHEM-ZINC02862776

 MMsINC code: MMs02945116
Type: Neutral
Formula: C17H24N2O2
SMILES:   O(CC#CCN1CCN(CC1)CC)c1ccccc1OC
InChI:   InChI=1/C17H24N2O2/c1-3-18-11-13-19(14-12-18)10-6-7-15-21-17-9-5-4-8-16(17)20-2/h4-5,8-9H,3,10-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.391 g/mol  logS: -2.68571  SlogP: 1.71491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041662  Sterimol/B1: 2.39408  Sterimol/B2: 3.12431  Sterimol/B3: 3.76599
  Sterimol/B4: 7.86474  Sterimol/L: 16.9202 
 
 Surface and Volume Properties
  Accessible surface: 595.877  Positive charged surface: 459.756  Negative charged surface: 136.121  Volume: 307.625
  Hydrophobic surface: 508.139  Hydrophilic surface: 87.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02945117
PUBCHEM-ZINC02862776