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ENAMINE-ZINC05211526

 MMsINC code: MMs01597818
Type: Neutral
Formula: C22H28ClN3O3
SMILES:   Clc1n(nc(C)c1C(OCC(=O)N(CC)C1CCCCC1)=O)Cc1ccccc1
InChI:   InChI=1/C22H28ClN3O3/c1-3-25(18-12-8-5-9-13-18)19(27)15-29-22(28)20-16(2)24-26(21(20)23)14-17-10-6-4-7-11-17/h4,6-7,10-11,18H,3,5,8-9,12-15H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.937 g/mol  logS: -5.08843  SlogP: 4.49762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902969  Sterimol/B1: 2.38666  Sterimol/B2: 4.49369  Sterimol/B3: 4.51863
  Sterimol/B4: 8.85306  Sterimol/L: 16.315 
 
 Surface and Volume Properties
  Accessible surface: 720.453  Positive charged surface: 445.893  Negative charged surface: 274.56  Volume: 405.375
  Hydrophobic surface: 630.777  Hydrophilic surface: 89.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.