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PUBCHEM-ZINC02007873

 MMsINC code: MMs02847313
Type: Neutral
Formula: C17H24N2O
SMILES:   O(C)c1ccc2[nH]c(C)c(c2c1C)CCNCC(C)=C
InChI:   InChI=1/C17H24N2O/c1-11(2)10-18-9-8-14-13(4)19-15-6-7-16(20-5)12(3)17(14)15/h6-7,18-19H,1,8-10H2,2-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.392 g/mol  logS: -2.51417  SlogP: 3.50151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436379  Sterimol/B1: 2.30285  Sterimol/B2: 3.68436  Sterimol/B3: 3.92133
  Sterimol/B4: 7.93887  Sterimol/L: 15.6855 
 
 Surface and Volume Properties
  Accessible surface: 558.321  Positive charged surface: 395.062  Negative charged surface: 158.51  Volume: 295.75
  Hydrophobic surface: 469.322  Hydrophilic surface: 88.999
 
 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


MMs02847314
PUBCHEM-ZINC02007873