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NCID-ZINC04726533

 MMsINC code: MMs02398500
Type: Neutral
Formula: C26H36ClN3O
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCCCCCCCCN(CC)CC)c2cc1
InChI:   InChI=1/C26H36ClN3O/c1-4-30(5-2)17-11-9-7-6-8-10-16-28-26-22-14-12-20(27)18-25(22)29-24-15-13-21(31-3)19-23(24)26/h12-15,18-19H,4-11,16-17H2,1-3H3,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.047 g/mol  logS: -6.79106  SlogP: 7.1443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320753  Sterimol/B1: 2.181  Sterimol/B2: 5.31143  Sterimol/B3: 6.19924
  Sterimol/B4: 9.33561  Sterimol/L: 21.0512 
 
 Surface and Volume Properties
  Accessible surface: 822.373  Positive charged surface: 566.763  Negative charged surface: 247.127  Volume: 457.875
  Hydrophobic surface: 723.593  Hydrophilic surface: 98.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02398501
NCID-ZINC04726533