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NCID-ZINC04748025

 MMsINC code: MMs02400094
Type: Neutral
Formula: C21H26ClN3O2
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCCCNCCC(O)C)c2cc1
InChI:   InChI=1/C21H26ClN3O2/c1-14(26)8-11-23-9-3-10-24-21-17-6-4-15(22)12-20(17)25-19-7-5-16(27-2)13-18(19)21/h4-7,12-14,23,26H,3,8-11H2,1-2H3,(H,24,25)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.911 g/mol  logS: -4.69638  SlogP: 4.2125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317512  Sterimol/B1: 3.15039  Sterimol/B2: 3.4438  Sterimol/B3: 7.26292
  Sterimol/B4: 8.34873  Sterimol/L: 18.5137 
 
 Surface and Volume Properties
  Accessible surface: 698.247  Positive charged surface: 462.101  Negative charged surface: 227.305  Volume: 377.75
  Hydrophobic surface: 559.316  Hydrophilic surface: 138.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02400095
NCID-ZINC04748025