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ENAMINE-ZINC03886784

 MMsINC code: MMs01528102
Type: Neutral
Formula: C9H15N
SMILES:   n1(CCC)c(ccc1C)C
InChI:   InChI=1/C9H15N/c1-4-7-10-8(2)5-6-9(10)3/h5-6H,4,7H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.83147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.226 g/mol  logS: -0.87787  SlogP: 2.78134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117603  Sterimol/B1: 2.48968  Sterimol/B2: 2.92365  Sterimol/B3: 4.63993
  Sterimol/B4: 4.6573  Sterimol/L: 10.2039 
 
 Surface and Volume Properties
  Accessible surface: 354.54  Positive charged surface: 235.344  Negative charged surface: 119.196  Volume: 166.125
  Hydrophobic surface: 321.392  Hydrophilic surface: 33.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.