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ENAMINE-ZINC05798000

 MMsINC code: MMs01640314
Type: Neutral
Formula: C22H24ClN3O3
SMILES:   Clc1ccccc1CNC(=O)CN1C(=O)C(NC1=O)(C)c1ccc(cc1)C(C)C
InChI:   InChI=1/C22H24ClN3O3/c1-14(2)15-8-10-17(11-9-15)22(3)20(28)26(21(29)25-22)13-19(27)24-12-16-6-4-5-7-18(16)23/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)=60.8634 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: 0.0631356  Sterimol/B1: 2.36027  Sterimol/B2: 3.58573  Sterimol/B3: 4.59045
  Sterimol/B4: 9.26999  Sterimol/L: 18.8483 
 
 Surface and Volume Properties
  Accessible surface: 691.025  Positive charged surface: 395.047  Negative charged surface: 295.978  Volume: 388.125
  Hydrophobic surface: 506.901  Hydrophilic surface: 184.124
 
 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.