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AURORAFEINCHEMIE-ZINC03958313

 MMsINC code: MMs00459570
Type: Neutral
Formula: C20H24ClN3O
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCCCCCCN)c2cc1
InChI:   InChI=1/C20H24ClN3O/c1-25-15-7-9-18-17(13-15)20(23-11-5-3-2-4-10-22)16-8-6-14(21)12-19(16)24-18/h6-9,12-13H,2-5,10-11,22H2,1H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.885 g/mol  logS: -4.89967  SlogP: 4.981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386262  Sterimol/B1: 2.45757  Sterimol/B2: 3.07614  Sterimol/B3: 3.10802
  Sterimol/B4: 13.2418  Sterimol/L: 17.1569 
 
 Surface and Volume Properties
  Accessible surface: 650.355  Positive charged surface: 438.19  Negative charged surface: 202.176  Volume: 352.75
  Hydrophobic surface: 528.592  Hydrophilic surface: 121.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00459571
AURORAFEINCHEMIE-ZINC03958313