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PUBCHEM-ZINC03624096

 MMsINC code: MMs03025291
Type: Neutral
Formula: C19H32N2O2
SMILES:   O(CC(=O)NCCCN(CC)CC)c1cc(ccc1C(C)C)C
InChI:   InChI=1/C19H32N2O2/c1-6-21(7-2)12-8-11-20-19(22)14-23-18-13-16(5)9-10-17(18)15(3)4/h9-10,13,15H,6-8,11-12,14H2,1-5H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.477 g/mol  logS: -4.02674  SlogP: 3.34532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355248  Sterimol/B1: 2.24502  Sterimol/B2: 3.71233  Sterimol/B3: 5.53956
  Sterimol/B4: 7.26342  Sterimol/L: 18.3269 
 
 Surface and Volume Properties
  Accessible surface: 672.023  Positive charged surface: 494.182  Negative charged surface: 177.841  Volume: 352.75
  Hydrophobic surface: 533.649  Hydrophilic surface: 138.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03025292
PUBCHEM-ZINC03624096