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ENAMINE-ZINC05429452

 MMsINC code: MMs01612121
Type: Neutral
Formula: C20H20N2O2
SMILES:   O(C(C(=O)NC1CCCc2c1cccc2)C)c1cc(ccc1)C#N
InChI:   InChI=1/C20H20N2O2/c1-14(24-17-9-4-6-15(12-17)13-21)20(23)22-19-11-5-8-16-7-2-3-10-18(16)19/h2-4,6-7,9-10,12,14,19H,5,8,11H2,1H3,(H,22,23)/t14-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.392 g/mol  logS: -4.95473  SlogP: 3.61485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082477  Sterimol/B1: 1.99327  Sterimol/B2: 3.77377  Sterimol/B3: 5.70969
  Sterimol/B4: 8.01842  Sterimol/L: 16.0569 
 
 Surface and Volume Properties
  Accessible surface: 593.098  Positive charged surface: 347.024  Negative charged surface: 246.074  Volume: 321.5
  Hydrophobic surface: 462.407  Hydrophilic surface: 130.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.