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CHEMBLOCK-ZINC04784440

 MMsINC code: MMs00579830
Type: Ionized
Formula: C23H26FN2O3+
SMILES:   Fc1ccc(cc1)C1CC[NH+](CC1)C1CC(=O)N(C1=O)c1cc(OCC)ccc1
InChI:   InChI=1/C23H25FN2O3/c1-2-29-20-5-3-4-19(14-20)26-22(27)15-21(23(26)28)25-12-10-17(11-13-25)16-6-8-18(24)9-7-16/h3-9,14,17,21H,2,10-13,15H2,1H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.47 g/mol  logS: -4.70143  SlogP: 2.3188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901566  Sterimol/B1: 2.57745  Sterimol/B2: 2.75754  Sterimol/B3: 6.32945
  Sterimol/B4: 7.7399  Sterimol/L: 19.7401 
 
 Surface and Volume Properties
  Accessible surface: 681.291  Positive charged surface: 435.729  Negative charged surface: 245.562  Volume: 388.125
  Hydrophobic surface: 581.565  Hydrophilic surface: 99.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00579829
CHEMBLOCK-ZINC04784440