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IBS-ZINC02108354

 MMsINC code: MMs01786973
Type: Neutral
Formula: C22H30N2O4
SMILES:   O1c2cc(ccc2OC1)C1N(CCC2(O)C1CCCC2)CC(=O)N1CCCC1
InChI:   InChI=1/C22H30N2O4/c25-20(23-10-3-4-11-23)14-24-12-9-22(26)8-2-1-5-17(22)21(24)16-6-7-18-19(13-16)28-15-27-18/h6-7,13,17,21,26H,1-5,8-12,14-15H2/t17-,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=235.903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.492 g/mol  logS: -3.32416  SlogP: 2.8013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132512  Sterimol/B1: 2.57223  Sterimol/B2: 5.72326  Sterimol/B3: 5.80572
  Sterimol/B4: 5.93288  Sterimol/L: 15.905 
 
 Surface and Volume Properties
  Accessible surface: 615.917  Positive charged surface: 486.342  Negative charged surface: 129.575  Volume: 368.75
  Hydrophobic surface: 513.2  Hydrophilic surface: 102.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01786974
IBS-ZINC02108354