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PUBCHEM-ZINC02016725

 MMsINC code: MMs02852643
Type: Neutral
Formula: C15H24N2O2
SMILES:   O(C(C)c1ccccc1)C(=O)NCCN(CC)CC
InChI:   InChI=1/C15H24N2O2/c1-4-17(5-2)12-11-16-15(18)19-13(3)14-9-7-6-8-10-14/h6-10,13H,4-5,11-12H2,1-3H3,(H,16,18)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.4322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.369 g/mol  logS: -2.48735  SlogP: 2.9111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707419  Sterimol/B1: 2.2059  Sterimol/B2: 3.87288  Sterimol/B3: 4.16308
  Sterimol/B4: 6.49586  Sterimol/L: 16.8183 
 
 Surface and Volume Properties
  Accessible surface: 568.654  Positive charged surface: 394.985  Negative charged surface: 173.669  Volume: 284.375
  Hydrophobic surface: 448.311  Hydrophilic surface: 120.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02852644
PUBCHEM-ZINC02016725