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CHEMDIV-ZINC04142289

 MMsINC code: MMs00928982
Type: Ionized
Formula: C20H28ClFN3O2+
SMILES:   Clc1cc(N2CC(CC2=O)C(=O)NCCC[NH+]2CC(CCC2)C)ccc1F
InChI:   InChI=1/C20H27ClFN3O2/c1-14-4-2-8-24(12-14)9-3-7-23-20(27)15-10-19(26)25(13-15)16-5-6-18(22)17(21)11-16/h5-6,11,14-15H,2-4,7-10,12-13H2,1H3,(H,23,27)/p+1/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.914 g/mol  logS: -3.50125  SlogP: 1.6531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413972  Sterimol/B1: 3.08482  Sterimol/B2: 3.64709  Sterimol/B3: 4.33034
  Sterimol/B4: 6.13924  Sterimol/L: 21.2489 
 
 Surface and Volume Properties
  Accessible surface: 692.841  Positive charged surface: 455.885  Negative charged surface: 236.956  Volume: 377.625
  Hydrophobic surface: 576.375  Hydrophilic surface: 116.466
 
 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:


MMs00928981
CHEMDIV-ZINC04142289