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ACROSORGANICS-ZINC03875975

 MMsINC code: MMs00016269
Type: Neutral
Formula: C21H25Cl2N3O
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCCCN(CCCl)CC)c2cc1
InChI:   InChI=1/C21H25Cl2N3O/c1-3-26(12-9-22)11-4-10-24-21-17-7-5-15(23)13-20(17)25-19-8-6-16(27-2)14-18(19)21/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.357 g/mol  logS: -5.59338  SlogP: 5.4127  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0687636  Sterimol/B1: 2.16561  Sterimol/B2: 6.42067  Sterimol/B3: 7.50897
  Sterimol/B4: 8.09068  Sterimol/L: 15.6206 
 
 Surface and Volume Properties
  Accessible surface: 697.188  Positive charged surface: 409.937  Negative charged surface: 278.954  Volume: 385.375
  Hydrophobic surface: 548.4  Hydrophilic surface: 148.788
 
 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: 1
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Ions/Tautomers related molecules


MMs00016270
ACROSORGANICS-ZINC03875975