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ENAMINE-ZINC03373909

 MMsINC code: MMs01403265
Type: Neutral
Formula: C18H22ClN3O3
SMILES:   Clc1n(nc(C)c1C(OCC(=O)NC(CCC)C)=O)-c1ccccc1
InChI:   InChI=1/C18H22ClN3O3/c1-4-8-12(2)20-15(23)11-25-18(24)16-13(3)21-22(17(16)19)14-9-6-5-7-10-14/h5-7,9-10,12H,4,8,11H2,1-3H3,(H,20,23)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=78.1105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.845 g/mol  logS: -4.82344  SlogP: 3.29572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040011  Sterimol/B1: 2.85588  Sterimol/B2: 3.27875  Sterimol/B3: 4.79516
  Sterimol/B4: 7.93428  Sterimol/L: 19.5369 
 
 Surface and Volume Properties
  Accessible surface: 662.863  Positive charged surface: 378.011  Negative charged surface: 284.852  Volume: 345
  Hydrophobic surface: 534.787  Hydrophilic surface: 128.076
 
 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.