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AURORAFEINCHEMIE-ZINC05203919

 MMsINC code: MMs00472761
Type: Neutral
Formula: C22H25N3O2
SMILES:   O=C(N1CCCC1C(=O)Nc1cc(ccc1)C)C1NCc2c(C1)cccc2
InChI:   InChI=1/C22H25N3O2/c1-15-6-4-9-18(12-15)24-21(26)20-10-5-11-25(20)22(27)19-13-16-7-2-3-8-17(16)14-23-19/h2-4,6-9,12,19-20,23H,5,10-11,13-14H2,1H3,(H,24,26)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.461 g/mol  logS: -4.39856  SlogP: 2.90539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108237  Sterimol/B1: 2.43978  Sterimol/B2: 3.04543  Sterimol/B3: 5.31364
  Sterimol/B4: 8.16983  Sterimol/L: 18.2626 
 
 Surface and Volume Properties
  Accessible surface: 641.527  Positive charged surface: 426.035  Negative charged surface: 215.492  Volume: 361.875
  Hydrophobic surface: 566.534  Hydrophilic surface: 74.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.