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ENAMINE-ZINC05426705

 MMsINC code: MMs01611647
Type: Neutral
Formula: C20H23Cl2N3O2
SMILES:   Clc1cc(NC(=O)c2cc(Cl)c(OC)cc2)ccc1N1CCN(CC1)CC
InChI:   InChI=1/C20H23Cl2N3O2/c1-3-24-8-10-25(11-9-24)18-6-5-15(13-16(18)21)23-20(26)14-4-7-19(27-2)17(22)12-14/h4-7,12-13H,3,8-11H2,1-2H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.329 g/mol  logS: -5.17518  SlogP: 4.3962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027189  Sterimol/B1: 2.06392  Sterimol/B2: 4.19039  Sterimol/B3: 5.16562
  Sterimol/B4: 5.24546  Sterimol/L: 22.628 
 
 Surface and Volume Properties
  Accessible surface: 676.4  Positive charged surface: 422.357  Negative charged surface: 254.043  Volume: 370.5
  Hydrophobic surface: 598.96  Hydrophilic surface: 77.44
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01611648
ENAMINE-ZINC05426705