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CHEMDIV-ZINC06786026

 MMsINC code: MMs01023571
Type: Neutral
Formula: C20H23Cl2N3O2
SMILES:   Clc1cc(N2CCN(CC2)CCNC(=O)COc2ccc(Cl)cc2)ccc1
InChI:   InChI=1/C20H23Cl2N3O2/c21-16-4-6-19(7-5-16)27-15-20(26)23-8-9-24-10-12-25(13-11-24)18-3-1-2-17(22)14-18/h1-7,14H,8-13,15H2,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.329 g/mol  logS: -4.84489  SlogP: 3.3106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199761  Sterimol/B1: 2.35253  Sterimol/B2: 2.64759  Sterimol/B3: 4.69928
  Sterimol/B4: 5.91143  Sterimol/L: 23.96 
 
 Surface and Volume Properties
  Accessible surface: 702.896  Positive charged surface: 399.425  Negative charged surface: 303.471  Volume: 376.375
  Hydrophobic surface: 628.365  Hydrophilic surface: 74.531
 
 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


MMs01023572
CHEMDIV-ZINC06786026