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NCID-ZINC01692249

 MMsINC code: MMs02324037
Type: Neutral
Formula: C21H24N2O
SMILES:   O(CCN(CC)CC)c1cc(ccc1)\C=C(\C#N)/c1ccccc1
InChI:   InChI=1/C21H24N2O/c1-3-23(4-2)13-14-24-21-12-8-9-18(16-21)15-20(17-22)19-10-6-5-7-11-19/h5-12,15-16H,3-4,13-14H2,1-2H3/b20-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.436 g/mol  logS: -4.62181  SlogP: 4.47138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965784  Sterimol/B1: 2.46742  Sterimol/B2: 4.61858  Sterimol/B3: 5.6332
  Sterimol/B4: 6.32361  Sterimol/L: 15.8269 
 
 Surface and Volume Properties
  Accessible surface: 624.198  Positive charged surface: 408.422  Negative charged surface: 215.776  Volume: 342.875
  Hydrophobic surface: 502.812  Hydrophilic surface: 121.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02324038
NCID-ZINC01692249