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CHEMDIV-ZINC03589062

 MMsINC code: MMs00911159
Type: Neutral
Formula: C20H23Cl2N3O
SMILES:   Clc1cc(NC(=O)NCC2CCN(C2)C(C)c2ccccc2)ccc1Cl
InChI:   InChI=1/C20H23Cl2N3O/c1-14(16-5-3-2-4-6-16)25-10-9-15(13-25)12-23-20(26)24-17-7-8-18(21)19(22)11-17/h2-8,11,14-15H,9-10,12-13H2,1H3,(H2,23,24,26)/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.33 g/mol  logS: -5.31671  SlogP: 5.2935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439863  Sterimol/B1: 2.11653  Sterimol/B2: 2.38195  Sterimol/B3: 5.1601
  Sterimol/B4: 6.06221  Sterimol/L: 21.4535 
 
 Surface and Volume Properties
  Accessible surface: 668.773  Positive charged surface: 377.914  Negative charged surface: 290.859  Volume: 367.5
  Hydrophobic surface: 590.794  Hydrophilic surface: 77.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00911160
CHEMDIV-ZINC03589062