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ENAMINE-ZINC05211473

 MMsINC code: MMs01597791
Type: Neutral
Formula: C19H18ClN3O4
SMILES:   Clc1n(nc(C)c1C(OCC(=O)NCc1occc1)=O)Cc1ccccc1
InChI:   InChI=1/C19H18ClN3O4/c1-13-17(18(20)23(22-13)11-14-6-3-2-4-7-14)19(25)27-12-16(24)21-10-15-8-5-9-26-15/h2-9H,10-12H2,1H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.823 g/mol  logS: -4.91554  SlogP: 3.49222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359806  Sterimol/B1: 2.13828  Sterimol/B2: 3.02981  Sterimol/B3: 4.34289
  Sterimol/B4: 7.97021  Sterimol/L: 20.9353 
 
 Surface and Volume Properties
  Accessible surface: 678.623  Positive charged surface: 360.569  Negative charged surface: 318.053  Volume: 352.625
  Hydrophobic surface: 553.676  Hydrophilic surface: 124.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.