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NCID-ZINC01680352

 MMsINC code: MMs02314629
Type: Neutral
Formula: C10H15N
SMILES:   n1ccc(cc1)CCCCC
InChI:   InChI=1/C10H15N/c1-2-3-4-5-10-6-8-11-9-7-10/h6-9H,2-5H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.237 g/mol  logS: -2.66154  SlogP: 2.81427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716322  Sterimol/B1: 2.68111  Sterimol/B2: 3.21937  Sterimol/B3: 3.62125
  Sterimol/B4: 3.62341  Sterimol/L: 12.8723 
 
 Surface and Volume Properties
  Accessible surface: 385.644  Positive charged surface: 298.429  Negative charged surface: 87.2144  Volume: 174.875
  Hydrophobic surface: 345.685  Hydrophilic surface: 39.959
 
 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.