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CHEMBRIDGE-ZINC04810096

 MMsINC code: MMs00788654
Type: Ionized
Formula: C22H21N2O3-
SMILES:   O(C)c1cc(N2CCCCC2)ccc1\C=C(\C#N)/c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C22H22N2O3/c1-27-21-14-20(24-11-3-2-4-12-24)10-9-18(21)13-19(15-23)16-5-7-17(8-6-16)22(25)26/h5-10,13-14H,2-4,11-12H2,1H3,(H,25,26)/p-1/b19-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.421 g/mol  logS: -4.98091  SlogP: 3.11318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963531  Sterimol/B1: 2.44756  Sterimol/B2: 2.74456  Sterimol/B3: 4.64428
  Sterimol/B4: 9.91244  Sterimol/L: 14.9328 
 
 Surface and Volume Properties
  Accessible surface: 644.67  Positive charged surface: 417.697  Negative charged surface: 226.973  Volume: 360.75
  Hydrophobic surface: 467.608  Hydrophilic surface: 177.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs00788653
CHEMBRIDGE-ZINC04810096