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ENAMINE-ZINC03268175

 MMsINC code: MMs01340803
Type: Neutral
Formula: C13H20N2
SMILES:   N(CCC#N)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C13H20N2/c14-2-1-3-15-13-7-10-4-11(8-13)6-12(5-10)9-13/h10-12,15H,1,3-9H2/t10-,11+,12-,13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.4904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.317 g/mol  logS: -2.44325  SlogP: 2.45848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226224  Sterimol/B1: 2.48773  Sterimol/B2: 3.89434  Sterimol/B3: 4.01092
  Sterimol/B4: 5.1751  Sterimol/L: 12.5937 
 
 Surface and Volume Properties
  Accessible surface: 412.996  Positive charged surface: 318.781  Negative charged surface: 94.2144  Volume: 215.375
  Hydrophobic surface: 316.714  Hydrophilic surface: 96.282
 
 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


MMs01340804
ENAMINE-ZINC03268175