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IFLAB-ZINC01871709

 MMsINC code: MMs01987366
Type: Neutral
Formula: C14H18N2O
SMILES:   OC(C(N1CCCCC1)C#N)c1ccccc1
InChI:   InChI=1/C14H18N2O/c15-11-13(16-9-5-2-6-10-16)14(17)12-7-3-1-4-8-12/h1,3-4,7-8,13-14,17H,2,5-6,9-10H2/t13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.311 g/mol  logS: -2.18531  SlogP: 2.19358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833017  Sterimol/B1: 2.8513  Sterimol/B2: 3.49916  Sterimol/B3: 4.23246
  Sterimol/B4: 5.04103  Sterimol/L: 14.1774 
 
 Surface and Volume Properties
  Accessible surface: 454.77  Positive charged surface: 292.394  Negative charged surface: 162.376  Volume: 238.875
  Hydrophobic surface: 372.608  Hydrophilic surface: 82.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01987367
IFLAB-ZINC01871709