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NCID-ZINC05742211

 MMsINC code: MMs02493292
Type: Neutral
Formula: C26H31FN6O3
SMILES:   Fc1cc2c(N(C=C(C(O)=O)C2=O)c2ncc(N3CCN(CC3)C)cc2)cc1N1CC(NC(C
1)C)C
InChI:   InChI=1/C26H31FN6O3/c1-16-13-32(14-17(2)29-16)23-11-22-19(10-21(23)27)25(34)20(26(35)36)15-33(22)24-5-4-18(12-28-24)31-8-6-30(3)7-9-31/h4-5,10-12,15-17,29H,6-9,13-14H2,1-3H3,(H,35,36)/t16-,17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=255.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.571 g/mol  logS: -3.68775  SlogP: 2.462  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.123371  Sterimol/B1: 2.3573  Sterimol/B2: 2.74464  Sterimol/B3: 7.29912
  Sterimol/B4: 13.0815  Sterimol/L: 17.3256 
 
 Surface and Volume Properties
  Accessible surface: 780.969  Positive charged surface: 571.986  Negative charged surface: 208.984  Volume: 459.875
  Hydrophobic surface: 562.738  Hydrophilic surface: 218.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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: 0
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Ions/Tautomers related molecules


MMs02493293
NCID-ZINC05742211