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ASINEX-ZINC04399652

 MMsINC code: MMs00332724
Type: Neutral
Formula: C23H27N3O4
SMILES:   O(C(=O)c1ccccc1NC(=O)CN1CCC(NC(=O)c2ccccc2C)CC1)C
InChI:   InChI=1/C23H27N3O4/c1-16-7-3-4-8-18(16)22(28)24-17-11-13-26(14-12-17)15-21(27)25-20-10-6-5-9-19(20)23(29)30-2/h3-10,17H,11-15H2,1-2H3,(H,24,28)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.486 g/mol  logS: -4.83336  SlogP: 2.61452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460493  Sterimol/B1: 1.969  Sterimol/B2: 5.05522  Sterimol/B3: 5.41025
  Sterimol/B4: 6.73689  Sterimol/L: 21.7855 
 
 Surface and Volume Properties
  Accessible surface: 718.165  Positive charged surface: 503.113  Negative charged surface: 215.052  Volume: 396.875
  Hydrophobic surface: 636.318  Hydrophilic surface: 81.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00332725
ASINEX-ZINC04399652