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PUBCHEM-ZINC02016723

 MMsINC code: MMs02852639
Type: Neutral
Formula: C15H24N2O2
SMILES:   O(CCc1ccccc1)C(=O)NCCN(CC)CC
InChI:   InChI=1/C15H24N2O2/c1-3-17(4-2)12-11-16-15(18)19-13-10-14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3,(H,16,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.8654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.369 g/mol  logS: -2.22161  SlogP: 2.29707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03465  Sterimol/B1: 2.08094  Sterimol/B2: 3.14465  Sterimol/B3: 3.77761
  Sterimol/B4: 6.66825  Sterimol/L: 18.3275 
 
 Surface and Volume Properties
  Accessible surface: 577.488  Positive charged surface: 408.489  Negative charged surface: 168.999  Volume: 283
  Hydrophobic surface: 466.129  Hydrophilic surface: 111.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02852640
PUBCHEM-ZINC02016723