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NCID-ZINC01588621

 MMsINC code: MMs02244094
Type: Neutral
Formula: C13H18N2O
SMILES:   O(CCN(CC)CC)c1ccc(cc1)C#N
InChI:   InChI=1/C13H18N2O/c1-3-15(4-2)9-10-16-13-7-5-12(11-14)6-8-13/h5-8H,3-4,9-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.3 g/mol  logS: -2.3385  SlogP: 2.27888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713493  Sterimol/B1: 2.14309  Sterimol/B2: 2.75943  Sterimol/B3: 4.16554
  Sterimol/B4: 5.7833  Sterimol/L: 15.3082 
 
 Surface and Volume Properties
  Accessible surface: 476.787  Positive charged surface: 320.059  Negative charged surface: 156.728  Volume: 236.25
  Hydrophobic surface: 353.115  Hydrophilic surface: 123.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02244095
NCID-ZINC01588621