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ASINEX-ZINC00880361

 MMsINC code: MMs00205642
Type: Neutral
Formula: C23H31N3O4
SMILES:   O1CCCC1CN(CC1=Cc2cc(OC)ccc2NC1=O)C(=O)NC1CCCCC1
InChI:   InChI=1/C23H31N3O4/c1-29-19-9-10-21-16(13-19)12-17(22(27)25-21)14-26(15-20-8-5-11-30-20)23(28)24-18-6-3-2-4-7-18/h9-10,12-13,18,20H,2-8,11,14-15H2,1H3,(H,24,28)(H,25,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.518 g/mol  logS: -4.34912  SlogP: 3.554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713332  Sterimol/B1: 3.47216  Sterimol/B2: 3.89132  Sterimol/B3: 5.97414
  Sterimol/B4: 8.35665  Sterimol/L: 16.5634 
 
 Surface and Volume Properties
  Accessible surface: 704.955  Positive charged surface: 543.169  Negative charged surface: 161.786  Volume: 403.625
  Hydrophobic surface: 610.644  Hydrophilic surface: 94.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00205643
ASINEX-ZINC00880361