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PUBCHEM-ZINC01996698

 MMsINC code: MMs02839602
Type: Neutral
Formula: C18H20N2
SMILES:   n1(c2c(c3c1cccc3)cccc2)C1CCCN(C1)C
InChI:   InChI=1/C18H20N2/c1-19-12-6-7-14(13-19)20-17-10-4-2-8-15(17)16-9-3-5-11-18(16)20/h2-5,8-11,14H,6-7,12-13H2,1H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.372 g/mol  logS: -3.86574  SlogP: 4.1567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15076  Sterimol/B1: 2.3754  Sterimol/B2: 5.18799  Sterimol/B3: 6.01108
  Sterimol/B4: 6.35642  Sterimol/L: 13.0429 
 
 Surface and Volume Properties
  Accessible surface: 499.211  Positive charged surface: 333.115  Negative charged surface: 154.777  Volume: 279.125
  Hydrophobic surface: 496.869  Hydrophilic surface: 2.342
 
 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


MMs02839603
PUBCHEM-ZINC01996698