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PUBCHEM-ZINC02508327

 MMsINC code: MMs02890744
Type: Neutral
Formula: C13H15N
SMILES:   N(C(C)c1c2c(ccc1)cccc2)C
InChI:   InChI=1/C13H15N/c1-10(14-2)12-9-5-7-11-6-3-4-8-13(11)12/h3-10,14H,1-2H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.27 g/mol  logS: -3.33047  SlogP: 3.2157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100787  Sterimol/B1: 2.1127  Sterimol/B2: 3.96246  Sterimol/B3: 4.78765
  Sterimol/B4: 5.92333  Sterimol/L: 11.923 
 
 Surface and Volume Properties
  Accessible surface: 403.376  Positive charged surface: 257.631  Negative charged surface: 135.581  Volume: 205
  Hydrophobic surface: 367.691  Hydrophilic surface: 35.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02890745
PUBCHEM-ZINC02508327