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CHEMBRIDGE-ZINC01443928

 MMsINC code: MMs00694025
Type: Neutral
Formula: C22H28ClN3O3
SMILES:   Clc1cc(N2C(=O)C(N3CCC(CC3)C(=O)N3CCCCCC3)CC2=O)ccc1
InChI:   InChI=1/C22H28ClN3O3/c23-17-6-5-7-18(14-17)26-20(27)15-19(22(26)29)24-12-8-16(9-13-24)21(28)25-10-3-1-2-4-11-25/h5-7,14,16,19H,1-4,8-13,15H2/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.937 g/mol  logS: -3.86259  SlogP: 3.0865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953863  Sterimol/B1: 2.49405  Sterimol/B2: 4.17793  Sterimol/B3: 4.50386
  Sterimol/B4: 8.06564  Sterimol/L: 18.222 
 
 Surface and Volume Properties
  Accessible surface: 658.849  Positive charged surface: 411.968  Negative charged surface: 246.881  Volume: 390
  Hydrophobic surface: 572.209  Hydrophilic surface: 86.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00694026
CHEMBRIDGE-ZINC01443928