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PUBCHEM-ZINC01864727

 MMsINC code: MMs02828614
Type: Neutral
Formula: C20H19NO2
SMILES:   O(CCO)C=1C=2C(C=CC=2)=C(c2n(c3c(c2C=1)cccc3)C)C
InChI:   InChI=1/C20H19NO2/c1-13-14-7-5-8-16(14)19(23-11-10-22)12-17-15-6-3-4-9-18(15)21(2)20(13)17/h3-9,12,22H,10-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.377 g/mol  logS: -3.90979  SlogP: 4.1706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026478  Sterimol/B1: 2.64026  Sterimol/B2: 2.85996  Sterimol/B3: 2.93518
  Sterimol/B4: 9.51871  Sterimol/L: 13.4984 
 
 Surface and Volume Properties
  Accessible surface: 541.43  Positive charged surface: 329.288  Negative charged surface: 195.56  Volume: 304.75
  Hydrophobic surface: 486.472  Hydrophilic surface: 54.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.