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PUBCHEM-ZINC05292701

 MMsINC code: MMs03234150
Type: Neutral
Formula: C18H22ClN3O3
SMILES:   Clc1cc(ccc1)C(NC(=O)CN1C(=O)C2(NC1=O)CCCCC2)C
InChI:   InChI=1/C18H22ClN3O3/c1-12(13-6-5-7-14(19)10-13)20-15(23)11-22-16(24)18(21-17(22)25)8-3-2-4-9-18/h5-7,10,12H,2-4,8-9,11H2,1H3,(H,20,23)(H,21,25)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.845 g/mol  logS: -4.5076  SlogP: 2.8674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591207  Sterimol/B1: 2.24193  Sterimol/B2: 2.56729  Sterimol/B3: 5.73786
  Sterimol/B4: 6.20767  Sterimol/L: 18.2738 
 
 Surface and Volume Properties
  Accessible surface: 615.553  Positive charged surface: 356.641  Negative charged surface: 258.912  Volume: 334.875
  Hydrophobic surface: 479.809  Hydrophilic surface: 135.744
 
 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.