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PUBCHEM-ZINC02005173

 MMsINC code: MMs02845663
Type: Neutral
Formula: C18H20N2
SMILES:   [nH]1c2c(cccc2)c(CC(N)CC)c1-c1ccccc1
InChI:   InChI=1/C18H20N2/c1-2-14(19)12-16-15-10-6-7-11-17(15)20-18(16)13-8-4-3-5-9-13/h3-11,14,20H,2,12,19H2,1H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.372 g/mol  logS: -4.32533  SlogP: 4.11467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13224  Sterimol/B1: 2.31254  Sterimol/B2: 2.31419  Sterimol/B3: 4.5284
  Sterimol/B4: 8.65095  Sterimol/L: 13.7581 
 
 Surface and Volume Properties
  Accessible surface: 511.121  Positive charged surface: 317.356  Negative charged surface: 190.766  Volume: 281
  Hydrophobic surface: 434.83  Hydrophilic surface: 76.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02845664
PUBCHEM-ZINC02005173