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ENAMINE-ZINC03464987

 MMsINC code: MMs01459120
Type: Neutral
Formula: C22H24ClN3O3
SMILES:   Clc1ccc(cc1)CCNC(=O)CN1C(=O)C(NC1=O)(CCC)c1ccccc1
InChI:   InChI=1/C22H24ClN3O3/c1-2-13-22(17-6-4-3-5-7-17)20(28)26(21(29)25-22)15-19(27)24-14-12-16-8-10-18(23)11-9-16/h3-11H,2,12-15H2,1H3,(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)=57.3934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.905 g/mol  logS: -5.58282  SlogP: 3.55757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602382  Sterimol/B1: 2.55917  Sterimol/B2: 3.23157  Sterimol/B3: 4.81436
  Sterimol/B4: 9.37904  Sterimol/L: 19.8671 
 
 Surface and Volume Properties
  Accessible surface: 706.711  Positive charged surface: 389.405  Negative charged surface: 317.306  Volume: 389.5
  Hydrophobic surface: 562.47  Hydrophilic surface: 144.241
 
 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.