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ASINEX-ZINC04976706

 MMsINC code: MMs00420311
Type: Neutral
Formula: C16H22ClN3O2
SMILES:   Clc1ccc(N2CC(CC2=O)C(=O)NCCCN(C)C)cc1
InChI:   InChI=1/C16H22ClN3O2/c1-19(2)9-3-8-18-16(22)12-10-15(21)20(11-12)14-6-4-13(17)5-7-14/h4-7,12H,3,8-11H2,1-2H3,(H,18,22)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.3324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.824 g/mol  logS: -2.27474  SlogP: 1.7608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754497  Sterimol/B1: 2.76756  Sterimol/B2: 4.6779  Sterimol/B3: 4.68765
  Sterimol/B4: 4.93125  Sterimol/L: 19.2959 
 
 Surface and Volume Properties
  Accessible surface: 594.191  Positive charged surface: 402.566  Negative charged surface: 191.625  Volume: 311.375
  Hydrophobic surface: 519.498  Hydrophilic surface: 74.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00420312
ASINEX-ZINC04976706