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ENAMINE-ZINC00445585

 MMsINC code: MMs01230734
Type: Neutral
Formula: C20H18N2O2
SMILES:   OC(=O)\C=C\c1cn(nc1-c1ccc(cc1)CC)-c1ccccc1
InChI:   InChI=1/C20H18N2O2/c1-2-15-8-10-16(11-9-15)20-17(12-13-19(23)24)14-22(21-20)18-6-4-3-5-7-18/h3-14H,2H2,1H3,(H,23,24)/b13-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.376 g/mol  logS: -5.39833  SlogP: 4.19947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234284  Sterimol/B1: 2.42555  Sterimol/B2: 3.841  Sterimol/B3: 3.85072
  Sterimol/B4: 10.0145  Sterimol/L: 16.9424 
 
 Surface and Volume Properties
  Accessible surface: 603.832  Positive charged surface: 312.568  Negative charged surface: 291.264  Volume: 317.375
  Hydrophobic surface: 446.823  Hydrophilic surface: 157.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01230735
ENAMINE-ZINC00445585