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CHEMDIV-ZINC04711885

 MMsINC code: MMs00943333
Type: Ionized
Formula: C20H28ClFN3O2+
SMILES:   Clc1cc(N2CC(CC2=O)C(=O)NCC[NH+]2C(CCCC2C)C)ccc1F
InChI:   InChI=1/C20H27ClFN3O2/c1-13-4-3-5-14(2)24(13)9-8-23-20(27)15-10-19(26)25(12-15)16-6-7-18(22)17(21)11-16/h6-7,11,13-15H,3-5,8-10,12H2,1-2H3,(H,23,27)/p+1/t13-,14+,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.914 g/mol  logS: -3.75213  SlogP: 1.794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819971  Sterimol/B1: 2.42271  Sterimol/B2: 3.18227  Sterimol/B3: 5.61615
  Sterimol/B4: 7.45569  Sterimol/L: 17.944 
 
 Surface and Volume Properties
  Accessible surface: 655.15  Positive charged surface: 412.975  Negative charged surface: 242.175  Volume: 381
  Hydrophobic surface: 538.59  Hydrophilic surface: 116.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00943332
CHEMDIV-ZINC04711885