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IBS-ZINC02295536

 MMsINC code: MMs01826186
Type: Neutral
Formula: C13H22N2O
SMILES:   OC(CNCCCN(C)C)c1ccccc1
InChI:   InChI=1/C13H22N2O/c1-15(2)10-6-9-14-11-13(16)12-7-4-3-5-8-12/h3-5,7-8,13-14,16H,6,9-11H2,1-2H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.332 g/mol  logS: -1.0225  SlogP: 1.3568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445391  Sterimol/B1: 2.44307  Sterimol/B2: 3.19872  Sterimol/B3: 3.58877
  Sterimol/B4: 4.8249  Sterimol/L: 17.0657 
 
 Surface and Volume Properties
  Accessible surface: 501.083  Positive charged surface: 388.705  Negative charged surface: 112.378  Volume: 246.875
  Hydrophobic surface: 447.012  Hydrophilic surface: 54.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01826187
IBS-ZINC02295536