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NCID-ZINC01604291

 MMsINC code: MMs02256775
Type: Neutral
Formula: C12H19N
SMILES:   NCCc1ccc(cc1)CCCC
InChI:   InChI=1/C12H19N/c1-2-3-4-11-5-7-12(8-6-11)9-10-13/h5-8H,2-4,9-10,13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.291 g/mol  logS: -3.13085  SlogP: 2.53034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542292  Sterimol/B1: 2.14727  Sterimol/B2: 3.49555  Sterimol/B3: 3.75429
  Sterimol/B4: 4.02967  Sterimol/L: 15.6849 
 
 Surface and Volume Properties
  Accessible surface: 445.032  Positive charged surface: 326.818  Negative charged surface: 118.214  Volume: 209.5
  Hydrophobic surface: 354.113  Hydrophilic surface: 90.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02256776
NCID-ZINC01604291