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PUBCHEM-ZINC03628234

 MMsINC code: MMs03026560
Type: Neutral
Formula: C18H20N2
SMILES:   N(CC=1c2c(N(c3c(C=1)cccc3)C)cccc2)(C)C
InChI:   InChI=1/C18H20N2/c1-19(2)13-15-12-14-8-4-6-10-17(14)20(3)18-11-7-5-9-16(15)18/h4-12H,13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.372 g/mol  logS: -3.64541  SlogP: 3.8701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210335  Sterimol/B1: 2.16991  Sterimol/B2: 4.3385  Sterimol/B3: 5.6863
  Sterimol/B4: 6.30579  Sterimol/L: 13.1335 
 
 Surface and Volume Properties
  Accessible surface: 492.815  Positive charged surface: 359.565  Negative charged surface: 133.25  Volume: 281
  Hydrophobic surface: 485.032  Hydrophilic surface: 7.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03026561
PUBCHEM-ZINC03628234