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NCID-ZINC01569018

 MMsINC code: MMs02229711
Type: Neutral
Formula: C9H13N
SMILES:   N#CC1(CC(C=CC1)C)C
InChI:   InChI=1/C9H13N/c1-8-4-3-5-9(2,6-8)7-10/h3-4,8H,5-6H2,1-2H3/t8-,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.21 g/mol  logS: -1.3751  SlogP: 2.50238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.342949  Sterimol/B1: 2.48578  Sterimol/B2: 3.79819  Sterimol/B3: 3.91011
  Sterimol/B4: 5.49768  Sterimol/L: 8.98533 
 
 Surface and Volume Properties
  Accessible surface: 323.003  Positive charged surface: 212.338  Negative charged surface: 110.665  Volume: 154
  Hydrophobic surface: 217.233  Hydrophilic surface: 105.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.