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ENAMINE-ZINC05798137

 MMsINC code: MMs01640417
Type: Neutral
Formula: C22H24ClN3O3
SMILES:   Clc1cc(ccc1)CNC(=O)CN1C(=O)C(NC1=O)(C)c1ccc(cc1)C(C)C
InChI:   InChI=1/C22H24ClN3O3/c1-14(2)16-7-9-17(10-8-16)22(3)20(28)26(21(29)25-22)13-19(27)24-12-15-5-4-6-18(23)11-15/h4-11,14H,12-13H2,1-3H3,(H,24,27)(H,25,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.905 g/mol  logS: -6.30872  SlogP: 4.1247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671804  Sterimol/B1: 2.36513  Sterimol/B2: 3.43245  Sterimol/B3: 4.50748
  Sterimol/B4: 9.31267  Sterimol/L: 19.1163 
 
 Surface and Volume Properties
  Accessible surface: 706.131  Positive charged surface: 399.928  Negative charged surface: 306.203  Volume: 389.125
  Hydrophobic surface: 518.332  Hydrophilic surface: 187.799
 
 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.