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CHEMDIV-ZINC04707134

 MMsINC code: MMs00942927
Type: Ionized
Formula: C21H30ClFN3O2+
SMILES:   Clc1cc(N2CC(CC2=O)C(=O)NCCC[NH+]2CCCCC2CC)ccc1F
InChI:   InChI=1/C21H29ClFN3O2/c1-2-16-6-3-4-10-25(16)11-5-9-24-21(28)15-12-20(27)26(14-15)17-7-8-19(23)18(22)13-17/h7-8,13,15-16H,2-6,9-12,14H2,1H3,(H,24,28)/p+1/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.1045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.941 g/mol  logS: -3.82846  SlogP: 2.1857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464748  Sterimol/B1: 2.52139  Sterimol/B2: 3.68569  Sterimol/B3: 4.0796
  Sterimol/B4: 6.89619  Sterimol/L: 20.8879 
 
 Surface and Volume Properties
  Accessible surface: 705.746  Positive charged surface: 453.56  Negative charged surface: 252.186  Volume: 393.125
  Hydrophobic surface: 596.517  Hydrophilic surface: 109.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00942926
CHEMDIV-ZINC04707134