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PUBCHEM-ZINC05832854

 MMsINC code: MMs03406385
Type: Neutral
Formula: C16H24N2O
SMILES:   Oc1cc(c2c([nH]cc2)c1)CCN(CCC)CCC
InChI:   InChI=1/C16H24N2O/c1-3-8-18(9-4-2)10-6-13-11-14(19)12-16-15(13)5-7-17-16/h5,7,11-12,17,19H,3-4,6,8-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.381 g/mol  logS: -2.30371  SlogP: 3.53797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105308  Sterimol/B1: 2.4787  Sterimol/B2: 2.63925  Sterimol/B3: 4.51702
  Sterimol/B4: 8.25824  Sterimol/L: 14.0624 
 
 Surface and Volume Properties
  Accessible surface: 540.208  Positive charged surface: 375.873  Negative charged surface: 160.435  Volume: 282.75
  Hydrophobic surface: 389.948  Hydrophilic surface: 150.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03406386
PUBCHEM-ZINC05832854