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CHEMDIV-ZINC04712649

 MMsINC code: MMs00943665
Type: Neutral
Formula: C17H22ClN3O2
SMILES:   Clc1ccc(NC(=O)N(C(C)c2occc2)CCN(C)C)cc1
InChI:   InChI=1/C17H22ClN3O2/c1-13(16-5-4-12-23-16)21(11-10-20(2)3)17(22)19-15-8-6-14(18)7-9-15/h4-9,12-13H,10-11H2,1-3H3,(H,19,22)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.835 g/mol  logS: -3.80106  SlogP: 4.1852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189184  Sterimol/B1: 2.22008  Sterimol/B2: 4.86518  Sterimol/B3: 6.15787
  Sterimol/B4: 7.1525  Sterimol/L: 15.5027 
 
 Surface and Volume Properties
  Accessible surface: 600.074  Positive charged surface: 355.763  Negative charged surface: 244.311  Volume: 325.375
  Hydrophobic surface: 556.003  Hydrophilic surface: 44.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00943666
CHEMDIV-ZINC04712649