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IBS-ZINC05271646

 MMsINC code: MMs01936460
Type: Neutral
Formula: C21H28ClN3O3
SMILES:   Clc1ncc(cc1)COc1ccc(cc1OC)CNCCCN1CCOCC1
InChI:   InChI=1/C21H28ClN3O3/c1-26-20-13-17(14-23-7-2-8-25-9-11-27-12-10-25)3-5-19(20)28-16-18-4-6-21(22)24-15-18/h3-6,13,15,23H,2,7-12,14,16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.81 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.926 g/mol  logS: -3.17259  SlogP: 3.6673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466414  Sterimol/B1: 2.22185  Sterimol/B2: 2.25462  Sterimol/B3: 5.92567
  Sterimol/B4: 8.22976  Sterimol/L: 23.8418 
 
 Surface and Volume Properties
  Accessible surface: 743.201  Positive charged surface: 547.269  Negative charged surface: 195.932  Volume: 393.25
  Hydrophobic surface: 665.851  Hydrophilic surface: 77.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs01936461
IBS-ZINC05271646