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PUBCHEM-ZINC04498765

 MMsINC code: MMs03126257
Type: Neutral
Formula: C18H21ClN2O2
SMILES:   Clc1ccccc1OCC(=O)N\N=C\1/CC(CC=C/1C)C(C)=C
InChI:   InChI=1/C18H21ClN2O2/c1-12(2)14-9-8-13(3)16(10-14)20-21-18(22)11-23-17-7-5-4-6-15(17)19/h4-8,14H,1,9-11H2,2-3H3,(H,21,22)/b20-16+/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=102.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.831 g/mol  logS: -4.83907  SlogP: 4.1234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306065  Sterimol/B1: 1.99021  Sterimol/B2: 3.15493  Sterimol/B3: 3.9608
  Sterimol/B4: 9.05096  Sterimol/L: 16.9198 
 
 Surface and Volume Properties
  Accessible surface: 618.849  Positive charged surface: 348.866  Negative charged surface: 269.984  Volume: 324.25
  Hydrophobic surface: 507.77  Hydrophilic surface: 111.079
 
 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.