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ENAMINE-ZINC03593572

 MMsINC code: MMs01519461
Type: Neutral
Formula: C22H24ClN3O3
SMILES:   Clc1ccccc1C1(NC(=O)N(CC(=O)N(Cc2ccccc2)C(C)C)C1=O)C
InChI:   InChI=1/C22H24ClN3O3/c1-15(2)25(13-16-9-5-4-6-10-16)19(27)14-26-20(28)22(3,24-21(26)29)17-11-7-8-12-18(17)23/h4-12,15H,13-14H2,1-3H3,(H,24,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.905 g/mol  logS: -5.35279  SlogP: 4.1221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123498  Sterimol/B1: 3.47709  Sterimol/B2: 3.86301  Sterimol/B3: 5.2816
  Sterimol/B4: 7.2649  Sterimol/L: 13.5773 
 
 Surface and Volume Properties
  Accessible surface: 645.098  Positive charged surface: 361.693  Negative charged surface: 283.405  Volume: 384.875
  Hydrophobic surface: 498.315  Hydrophilic surface: 146.783
 
 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: no related molecules available.