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CHEMBLOCK-ZINC04686388

 MMsINC code: MMs00568654
Type: Neutral
Formula: C21H28ClN3O3
SMILES:   Clc1ccc(cc1)C1NC(=O)NC(CN2CC(CC(C2)C)C)=C1C(OCC)=O
InChI:   InChI=1/C21H28ClN3O3/c1-4-28-20(26)18-17(12-25-10-13(2)9-14(3)11-25)23-21(27)24-19(18)15-5-7-16(22)8-6-15/h5-8,13-14,19H,4,9-12H2,1-3H3,(H2,23,24,27)/t13-,14-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.926 g/mol  logS: -4.62728  SlogP: 3.5845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101051  Sterimol/B1: 2.55202  Sterimol/B2: 2.8081  Sterimol/B3: 4.44399
  Sterimol/B4: 9.74094  Sterimol/L: 16.7058 
 
 Surface and Volume Properties
  Accessible surface: 636.666  Positive charged surface: 416.579  Negative charged surface: 220.087  Volume: 385.375
  Hydrophobic surface: 479.899  Hydrophilic surface: 156.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00568655
CHEMBLOCK-ZINC04686388