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CHEMDIV-ZINC03007779

 MMsINC code: MMs00901218
Type: Neutral
Formula: C21H31ClFN3O2
SMILES:   Clc1cc(N2CC(CC2=O)C(=O)NCCN(CC(C)C)CC(C)C)ccc1F
InChI:   InChI=1/C21H31ClFN3O2/c1-14(2)11-25(12-15(3)4)8-7-24-21(28)16-9-20(27)26(13-16)17-5-6-19(23)18(22)10-17/h5-6,10,14-16H,7-9,11-13H2,1-4H3,(H,24,28)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.949 g/mol  logS: -3.82945  SlogP: 3.5622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110159  Sterimol/B1: 3.19453  Sterimol/B2: 3.86778  Sterimol/B3: 6.75286
  Sterimol/B4: 7.05266  Sterimol/L: 17.6033 
 
 Surface and Volume Properties
  Accessible surface: 705.666  Positive charged surface: 434.698  Negative charged surface: 270.968  Volume: 401.875
  Hydrophobic surface: 560.972  Hydrophilic surface: 144.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00901219
CHEMDIV-ZINC03007779