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ASINEX-ZINC04909597

 MMsINC code: MMs00403129
Type: Neutral
Formula: C22H25N3O4
SMILES:   O1c2cc(NC(=O)CN3CCC(NC(=O)c4ccccc4C)CC3)ccc2OC1
InChI:   InChI=1/C22H25N3O4/c1-15-4-2-3-5-18(15)22(27)24-16-8-10-25(11-9-16)13-21(26)23-17-6-7-19-20(12-17)29-14-28-19/h2-7,12,16H,8-11,13-14H2,1H3,(H,23,26)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.459 g/mol  logS: -4.40673  SlogP: 2.55662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634465  Sterimol/B1: 1.98487  Sterimol/B2: 4.69955  Sterimol/B3: 6.09579
  Sterimol/B4: 6.70699  Sterimol/L: 19.9213 
 
 Surface and Volume Properties
  Accessible surface: 687.94  Positive charged surface: 479.644  Negative charged surface: 208.296  Volume: 376.875
  Hydrophobic surface: 569.639  Hydrophilic surface: 118.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00403130
ASINEX-ZINC04909597