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IBS-ZINC05219349

 MMsINC code: MMs01932642
Type: Tautomer
Formula: C23H23FN4O3
SMILES:   Fc1ccc(cc1)C1N(CCN(C)C)C(=O)C(O)=C1C(=O)c1n2c(nc1C)C=CC=C2
InChI:   InChI=1/C23H23FN4O3/c1-14-19(27-11-5-4-6-17(27)25-14)21(29)18-20(15-7-9-16(24)10-8-15)28(13-12-26(2)3)23(31)22(18)30/h4-11,20,30H,12-13H2,1-3H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.46 g/mol  logS: -3.75262  SlogP: 3.06352  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100653  Sterimol/B1: 2.48396  Sterimol/B2: 2.83255  Sterimol/B3: 5.39331
  Sterimol/B4: 8.79605  Sterimol/L: 18.2107 
 
 Surface and Volume Properties
  Accessible surface: 653.173  Positive charged surface: 406.92  Negative charged surface: 246.253  Volume: 387.875
  Hydrophobic surface: 536.734  Hydrophilic surface: 116.439
 
 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:


MMs01932641
IBS-ZINC05219349