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PUBCHEM-ZINC03726782

 MMsINC code: MMs03058780
Type: Neutral
Formula: C18H22N2
SMILES:   N1CCN(CC1)C(c1ccccc1C)c1ccccc1
InChI:   InChI=1/C18H22N2/c1-15-7-5-6-10-17(15)18(16-8-3-2-4-9-16)20-13-11-19-12-14-20/h2-10,18-19H,11-14H2,1H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.388 g/mol  logS: -3.41393  SlogP: 3.08512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.320048  Sterimol/B1: 2.31469  Sterimol/B2: 4.55001  Sterimol/B3: 6.19291
  Sterimol/B4: 7.05985  Sterimol/L: 11.5883 
 
 Surface and Volume Properties
  Accessible surface: 500.534  Positive charged surface: 350.446  Negative charged surface: 150.087  Volume: 286.5
  Hydrophobic surface: 469.167  Hydrophilic surface: 31.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03058781
PUBCHEM-ZINC03726782