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ASINEX-ZINC01343602

 MMsINC code: MMs00241000
Type: Neutral
Formula: C22H25N3O3
SMILES:   O=C(C)c1cc(NC(=O)N2CCCC2C(=O)Nc2ccccc2CC)ccc1
InChI:   InChI=1/C22H25N3O3/c1-3-16-8-4-5-11-19(16)24-21(27)20-12-7-13-25(20)22(28)23-18-10-6-9-17(14-18)15(2)26/h4-6,8-11,14,20H,3,7,12-13H2,1-2H3,(H,23,28)(H,24,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -4.85897  SlogP: 4.08657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119205  Sterimol/B1: 2.51471  Sterimol/B2: 5.0783  Sterimol/B3: 6.55734
  Sterimol/B4: 7.78079  Sterimol/L: 15.6528 
 
 Surface and Volume Properties
  Accessible surface: 672.203  Positive charged surface: 430.649  Negative charged surface: 241.554  Volume: 371.875
  Hydrophobic surface: 571.135  Hydrophilic surface: 101.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.