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PUBCHEM-ZINC03624534

 MMsINC code: MMs03025405
Type: Neutral
Formula: C13H18N2
SMILES:   N12C(CCc3c1cccc3)CN(CC2)C
InChI:   InChI=1/C13H18N2/c1-14-8-9-15-12(10-14)7-6-11-4-2-3-5-13(11)15/h2-5,12H,6-10H2,1H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.301 g/mol  logS: -1.74466  SlogP: 1.75317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535607  Sterimol/B1: 2.61268  Sterimol/B2: 3.16079  Sterimol/B3: 4.12387
  Sterimol/B4: 4.65597  Sterimol/L: 12.8411 
 
 Surface and Volume Properties
  Accessible surface: 412.21  Positive charged surface: 324.775  Negative charged surface: 87.4344  Volume: 217.25
  Hydrophobic surface: 401.597  Hydrophilic surface: 10.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03025406
PUBCHEM-ZINC03624534