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ASINEX-ZINC04910033

 MMsINC code: MMs00403303
Type: Neutral
Formula: C23H29N3O4
SMILES:   O(C)c1ccccc1CNC(=O)CN1CCC(NC(=O)c2cc(OC)ccc2)CC1
InChI:   InChI=1/C23H29N3O4/c1-29-20-8-5-7-17(14-20)23(28)25-19-10-12-26(13-11-19)16-22(27)24-15-18-6-3-4-9-21(18)30-2/h3-9,14,19H,10-13,15-16H2,1-2H3,(H,24,27)(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.502 g/mol  logS: -4.02251  SlogP: 2.4808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318845  Sterimol/B1: 3.01844  Sterimol/B2: 3.50483  Sterimol/B3: 4.71863
  Sterimol/B4: 6.06541  Sterimol/L: 23.9724 
 
 Surface and Volume Properties
  Accessible surface: 747.706  Positive charged surface: 551.55  Negative charged surface: 196.157  Volume: 405.75
  Hydrophobic surface: 654.961  Hydrophilic surface: 92.745
 
 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


MMs00403304
ASINEX-ZINC04910033