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PUBCHEM-ZINC05073415

 MMsINC code: MMs03197247
Type: Neutral
Formula: C18H26N2O2
SMILES:   O(C)C1CCCCC1N1CCN(CC1)C(=O)c1ccccc1
InChI:   InChI=1/C18H26N2O2/c1-22-17-10-6-5-9-16(17)19-11-13-20(14-12-19)18(21)15-7-3-2-4-8-15/h2-4,7-8,16-17H,5-6,9-14H2,1H3/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.418 g/mol  logS: -2.57031  SlogP: 2.402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795669  Sterimol/B1: 2.35741  Sterimol/B2: 2.54982  Sterimol/B3: 4.66434
  Sterimol/B4: 6.93608  Sterimol/L: 15.5952 
 
 Surface and Volume Properties
  Accessible surface: 554.397  Positive charged surface: 411.746  Negative charged surface: 142.651  Volume: 311
  Hydrophobic surface: 518.978  Hydrophilic surface: 35.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03197248
PUBCHEM-ZINC05073415