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PUBCHEM-ZINC02862400

 MMsINC code: MMs02944841
Type: Neutral
Formula: C20H20N2O
SMILES:   O(CC=C)c1ccc2c(cccc2)c1CNCc1cccnc1
InChI:   InChI=1/C20H20N2O/c1-2-12-23-20-10-9-17-7-3-4-8-18(17)19(20)15-22-14-16-6-5-11-21-13-16/h2-11,13,22H,1,12,14-15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.393 g/mol  logS: -4.05963  SlogP: 4.6222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101573  Sterimol/B1: 2.46902  Sterimol/B2: 3.15506  Sterimol/B3: 3.965
  Sterimol/B4: 12.0811  Sterimol/L: 13.8204 
 
 Surface and Volume Properties
  Accessible surface: 589.618  Positive charged surface: 370.772  Negative charged surface: 208.482  Volume: 318.125
  Hydrophobic surface: 491.766  Hydrophilic surface: 97.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02944842
PUBCHEM-ZINC02862400