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ENAMINE-ZINC06937522

 MMsINC code: MMs01713886
Type: Neutral
Formula: C24H32ClN2O3+
SMILES:   Clc1ccc(cc1)C(C(C)C)C(=O)NCC([NH+]1CCOCC1)c1ccc(OC)cc1
InChI:   InChI=1/C24H31ClN2O3/c1-17(2)23(19-4-8-20(25)9-5-19)24(28)26-16-22(27-12-14-30-15-13-27)18-6-10-21(29-3)11-7-18/h4-11,17,22-23H,12-16H2,1-3H3,(H,26,28)/p+1/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.984 g/mol  logS: -5.54224  SlogP: 2.9563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108398  Sterimol/B1: 3.14427  Sterimol/B2: 4.59124  Sterimol/B3: 5.5362
  Sterimol/B4: 9.48953  Sterimol/L: 16.3024 
 
 Surface and Volume Properties
  Accessible surface: 704.577  Positive charged surface: 496.82  Negative charged surface: 207.757  Volume: 434
  Hydrophobic surface: 620.16  Hydrophilic surface: 84.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs01713887
ENAMINE-ZINC06937522