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CHEMBRIDGE-ZINC04951595

 MMsINC code: MMs00813892
Type: Tautomer
Formula: C23H25FN2O3
SMILES:   Fc1ccc(cc1)C\1N(CCN(CC)CC)C(=O)C(=O)/C/1=C(\O)/c1ccccc1
InChI:   InChI=1/C23H25FN2O3/c1-3-25(4-2)14-15-26-20(16-10-12-18(24)13-11-16)19(22(28)23(26)29)21(27)17-8-6-5-7-9-17/h5-13,20,27H,3-4,14-15H2,1-2H3/b21-19+/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.462 g/mol  logS: -4.70989  SlogP: 3.6847  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0987922  Sterimol/B1: 3.81676  Sterimol/B2: 4.26399  Sterimol/B3: 6.23342
  Sterimol/B4: 6.34254  Sterimol/L: 17.1942 
 
 Surface and Volume Properties
  Accessible surface: 672.076  Positive charged surface: 408.71  Negative charged surface: 263.366  Volume: 384.75
  Hydrophobic surface: 536.9  Hydrophilic surface: 135.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00813890
CHEMBRIDGE-ZINC04951595