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NCID-ZINC05486545

 MMsINC code: MMs02465464
Type: Neutral
Formula: C13H17N
SMILES:   N1(C2C(CCCC2)c2c1cccc2)C
InChI:   InChI=1/C13H17N/c1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14/h2,4,6,8,11,13H,3,5,7,9H2,1H3/t11-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.286 g/mol  logS: -2.64009  SlogP: 3.1626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788579  Sterimol/B1: 2.17729  Sterimol/B2: 2.65158  Sterimol/B3: 3.29576
  Sterimol/B4: 7.02469  Sterimol/L: 11.8816 
 
 Surface and Volume Properties
  Accessible surface: 391.027  Positive charged surface: 286.808  Negative charged surface: 104.22  Volume: 204.375
  Hydrophobic surface: 386.944  Hydrophilic surface: 4.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.