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ASINEX-ZINC04894625

 MMsINC code: MMs00397278
Type: Neutral
Formula: C17H24ClN3O3
SMILES:   Clc1cc(NC(=O)N2CCCC2C(=O)NCCCOCC)ccc1
InChI:   InChI=1/C17H24ClN3O3/c1-2-24-11-5-9-19-16(22)15-8-4-10-21(15)17(23)20-14-7-3-6-13(18)12-14/h3,6-7,12,15H,2,4-5,8-11H2,1H3,(H,19,22)(H,20,23)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.85 g/mol  logS: -3.45306  SlogP: 2.8791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423702  Sterimol/B1: 3.11991  Sterimol/B2: 4.47072  Sterimol/B3: 4.77192
  Sterimol/B4: 7.65117  Sterimol/L: 19.8002 
 
 Surface and Volume Properties
  Accessible surface: 662.642  Positive charged surface: 441.188  Negative charged surface: 221.454  Volume: 336.75
  Hydrophobic surface: 568.8  Hydrophilic surface: 93.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.