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NCID-ZINC04742728

 MMsINC code: MMs02399198
Type: Neutral
Formula: C10H15N
SMILES:   N#CC(CC)C=1CCCCC=1
InChI:   InChI=1/C10H15N/c1-2-9(8-11)10-6-4-3-5-7-10/h6,9H,2-5,7H2,1H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.0672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.237 g/mol  logS: -2.65225  SlogP: 3.03658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163122  Sterimol/B1: 2.62715  Sterimol/B2: 3.64855  Sterimol/B3: 3.76361
  Sterimol/B4: 5.17563  Sterimol/L: 11.0988 
 
 Surface and Volume Properties
  Accessible surface: 366.739  Positive charged surface: 251.297  Negative charged surface: 115.441  Volume: 172.25
  Hydrophobic surface: 271.897  Hydrophilic surface: 94.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.