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IBS-ZINC03882234

 MMsINC code: MMs01871711
Type: Neutral
Formula: C10H15N
SMILES:   N#CC1C2CC(CC2C)C1C
InChI:   InChI=1/C10H15N/c1-6-3-8-4-9(6)10(5-11)7(8)2/h6-10H,3-4H2,1-2H3/t6-,7-,8-,9-,10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.237 g/mol  logS: -3.26605  SlogP: 2.43818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.444208  Sterimol/B1: 3.03773  Sterimol/B2: 4.13985  Sterimol/B3: 4.14498
  Sterimol/B4: 4.3595  Sterimol/L: 9.23187 
 
 Surface and Volume Properties
  Accessible surface: 336.787  Positive charged surface: 233.362  Negative charged surface: 103.425  Volume: 166.625
  Hydrophobic surface: 243.152  Hydrophilic surface: 93.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.