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ENAMINE-ZINC03055549

 MMsINC code: MMs01289304
Type: Neutral
Formula: C23H25ClN2O2
SMILES:   Clc1ccc(cc1)\C=C(/NC(=O)c1ccc(cc1)C)\C(=O)N1CCC(CC1)C
InChI:   InChI=1/C23H25ClN2O2/c1-16-3-7-19(8-4-16)22(27)25-21(15-18-5-9-20(24)10-6-18)23(28)26-13-11-17(2)12-14-26/h3-10,15,17H,11-14H2,1-2H3,(H,25,27)/b21-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.918 g/mol  logS: -6.41444  SlogP: 4.67782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105104  Sterimol/B1: 3.75799  Sterimol/B2: 4.08379  Sterimol/B3: 4.56742
  Sterimol/B4: 7.2882  Sterimol/L: 18.3889 
 
 Surface and Volume Properties
  Accessible surface: 668.879  Positive charged surface: 389.7  Negative charged surface: 279.179  Volume: 385.375
  Hydrophobic surface: 610.782  Hydrophilic surface: 58.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.