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PUBCHEM-ZINC05897399

 MMsINC code: MMs03434277
Type: Neutral
Formula: C11H18N2O
SMILES:   O=C(NC1CCCCCCC1)CC#N
InChI:   InChI=1/C11H18N2O/c12-9-8-11(14)13-10-6-4-2-1-3-5-7-10/h10H,1-8H2,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.278 g/mol  logS: -2.52398  SlogP: 2.12918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178737  Sterimol/B1: 2.34659  Sterimol/B2: 3.47863  Sterimol/B3: 4.72647
  Sterimol/B4: 4.7648  Sterimol/L: 12.4697 
 
 Surface and Volume Properties
  Accessible surface: 410.89  Positive charged surface: 289.634  Negative charged surface: 121.256  Volume: 204.5
  Hydrophobic surface: 291.386  Hydrophilic surface: 119.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.