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MAYBRIDGE-ZINC04325190

 MMsINC code: MMs02167247
Type: Neutral
Formula: C21H22Cl2N2O2
SMILES:   Clc1ccccc1C(=O)c1cc(Cl)ccc1NC(=O)CN1CCC(CC1)C
InChI:   InChI=1/C21H22Cl2N2O2/c1-14-8-10-25(11-9-14)13-20(26)24-19-7-6-15(22)12-17(19)21(27)16-4-2-3-5-18(16)23/h2-7,12,14H,8-11,13H2,1H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.325 g/mol  logS: -6.29562  SlogP: 4.8948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11459  Sterimol/B1: 3.28786  Sterimol/B2: 5.14451  Sterimol/B3: 6.29528
  Sterimol/B4: 6.39186  Sterimol/L: 15.8395 
 
 Surface and Volume Properties
  Accessible surface: 646.234  Positive charged surface: 361.065  Negative charged surface: 285.169  Volume: 371.5
  Hydrophobic surface: 579.421  Hydrophilic surface: 66.813
 
 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


MMs02167248
MAYBRIDGE-ZINC04325190