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NCID-ZINC01680301

 MMsINC code: MMs02314606
Type: Neutral
Formula: C13H23N
SMILES:   N#CCC(CC)(CC)C1CCCCC1
InChI:   InChI=1/C13H23N/c1-3-13(4-2,10-11-14)12-8-6-5-7-9-12/h12H,3-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.334 g/mol  logS: -5.2272  SlogP: 4.28678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277508  Sterimol/B1: 2.36455  Sterimol/B2: 3.21686  Sterimol/B3: 3.88475
  Sterimol/B4: 6.01473  Sterimol/L: 12.0281 
 
 Surface and Volume Properties
  Accessible surface: 402.059  Positive charged surface: 285.088  Negative charged surface: 116.971  Volume: 223.125
  Hydrophobic surface: 310.485  Hydrophilic surface: 91.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.