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PUBCHEM-ZINC06061228

 MMsINC code: MMs03518362
Type: Neutral
Formula: C13H18N2O2
SMILES:   OC(=O)C1CN(CC1CN)Cc1ccccc1
InChI:   InChI=1/C13H18N2O2/c14-6-11-8-15(9-12(11)13(16)17)7-10-4-2-1-3-5-10/h1-5,11-12H,6-9,14H2,(H,16,17)/t11-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.5621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.299 g/mol  logS: -0.92518  SlogP: 1.0443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1221  Sterimol/B1: 3.51499  Sterimol/B2: 3.65015  Sterimol/B3: 4.0626
  Sterimol/B4: 5.2898  Sterimol/L: 13.8648 
 
 Surface and Volume Properties
  Accessible surface: 464.632  Positive charged surface: 318.543  Negative charged surface: 146.088  Volume: 236.875
  Hydrophobic surface: 309.177  Hydrophilic surface: 155.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03518363
PUBCHEM-ZINC06061228