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IBS-ZINC01800646

 MMsINC code: MMs01775616
Type: Neutral
Formula: C10H15N
SMILES:   N#CC1C(CC(=CC1C)C)C
InChI:   InChI=1/C10H15N/c1-7-4-8(2)10(6-11)9(3)5-7/h4,8-10H,5H2,1-3H3/t8-,9+,10+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.9085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.237 g/mol  logS: -2.01895  SlogP: 2.74838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141759  Sterimol/B1: 2.44795  Sterimol/B2: 2.75445  Sterimol/B3: 3.05338
  Sterimol/B4: 7.12848  Sterimol/L: 10.6738 
 
 Surface and Volume Properties
  Accessible surface: 359.119  Positive charged surface: 235.067  Negative charged surface: 124.052  Volume: 172.375
  Hydrophobic surface: 248.459  Hydrophilic surface: 110.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.