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NCID-ZINC05080615

 MMsINC code: MMs02437229
Type: Neutral
Formula: C10H15N
SMILES:   N#CC(CC)C1CCCC=C1
InChI:   InChI=1/C10H15N/c1-2-9(8-11)10-6-4-3-5-7-10/h4,6,9-10H,2-3,5,7H2,1H3/t9-,10+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.6444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.237 g/mol  logS: -2.20377  SlogP: 2.89248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106292  Sterimol/B1: 2.56366  Sterimol/B2: 3.17265  Sterimol/B3: 3.47985
  Sterimol/B4: 5.19195  Sterimol/L: 11.1326 
 
 Surface and Volume Properties
  Accessible surface: 360.625  Positive charged surface: 240.066  Negative charged surface: 120.56  Volume: 172.125
  Hydrophobic surface: 254.03  Hydrophilic surface: 106.595
 
 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.