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ENAMINE-ZINC04864883

 MMsINC code: MMs01559495
Type: Tautomer
Formula: C22H24N2O2
SMILES:   O=C/1N(C(=O)c2c(cccc2)\C\1=C/NCCCC)c1cc(C)c(cc1)C
InChI:   InChI=1/C22H24N2O2/c1-4-5-12-23-14-20-18-8-6-7-9-19(18)21(25)24(22(20)26)17-11-10-15(2)16(3)13-17/h6-11,13-14,23H,4-5,12H2,1-3H3/b20-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.446 g/mol  logS: -5.79973  SlogP: 4.22104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493131  Sterimol/B1: 3.03342  Sterimol/B2: 3.81723  Sterimol/B3: 4.58054
  Sterimol/B4: 8.05074  Sterimol/L: 19.3061 
 
 Surface and Volume Properties
  Accessible surface: 644.618  Positive charged surface: 402.859  Negative charged surface: 241.759  Volume: 357.125
  Hydrophobic surface: 552.422  Hydrophilic surface: 92.196
 
 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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Parent related molecule:


MMs01559494
ENAMINE-ZINC04864883