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IBS-ZINC04994250

 MMsINC code: MMs01910650
Type: Tautomer
Formula: C23H25FN2O4
SMILES:   Fc1ccccc1C\1N(CCCN(C)C)C(=O)C(=O)/C/1=C(\O)/c1cc(OC)ccc1
InChI:   InChI=1/C23H25FN2O4/c1-25(2)12-7-13-26-20(17-10-4-5-11-18(17)24)19(22(28)23(26)29)21(27)15-8-6-9-16(14-15)30-3/h4-6,8-11,14,20,27H,7,12-13H2,1-3H3/b21-19+/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.461 g/mol  logS: -4.30762  SlogP: 3.3032  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117711  Sterimol/B1: 2.15412  Sterimol/B2: 3.87711  Sterimol/B3: 4.95582
  Sterimol/B4: 8.76243  Sterimol/L: 18.5482 
 
 Surface and Volume Properties
  Accessible surface: 689.826  Positive charged surface: 484.744  Negative charged surface: 205.082  Volume: 391.875
  Hydrophobic surface: 586.318  Hydrophilic surface: 103.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs01910646
IBS-ZINC04994250