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ASINEX-ZINC00100596

 MMsINC code: MMs00074885
Type: Neutral
Formula: C17H20ClN3O3
SMILES:   Clc1cc(N2C(=O)C(N3CCC(CC3)C(=O)N)CC2=O)ccc1C
InChI:   InChI=1/C17H20ClN3O3/c1-10-2-3-12(8-13(10)18)21-15(22)9-14(17(21)24)20-6-4-11(5-7-20)16(19)23/h2-3,8,11,14H,4-7,9H2,1H3,(H2,19,23)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.818 g/mol  logS: -3.27912  SlogP: 1.47762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763097  Sterimol/B1: 3.25429  Sterimol/B2: 3.80333  Sterimol/B3: 4.46531
  Sterimol/B4: 6.1298  Sterimol/L: 17.4948 
 
 Surface and Volume Properties
  Accessible surface: 576.663  Positive charged surface: 345.064  Negative charged surface: 231.599  Volume: 315.125
  Hydrophobic surface: 410.645  Hydrophilic surface: 166.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00074886
ASINEX-ZINC00100596