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PUBCHEM-ZINC04157954

 MMsINC code: MMs03094876
Type: Neutral
Formula: C30H32F3N5O
SMILES:   FC(F)(F)c1cc(N2CCN(CC2)C(=O)CC(c2ccc(N(C)C)cc2)c2n3c(nc2)C(=
CC=C3)C)ccc1
InChI:   InChI=1/C30H32F3N5O/c1-21-6-5-13-38-27(20-34-29(21)38)26(22-9-11-24(12-10-22)35(2)3)19-28(39)37-16-14-36(15-17-37)25-8-4-7-23(18-25)30(31,32)33/h4-13,18,20,26H,14-17,19H2,1-3H3/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=206.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 535.614 g/mol  logS: -5.26613  SlogP: 6.0378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965013  Sterimol/B1: 2.38  Sterimol/B2: 2.44758  Sterimol/B3: 7.06376
  Sterimol/B4: 11.9844  Sterimol/L: 19.9856 
 
 Surface and Volume Properties
  Accessible surface: 842.826  Positive charged surface: 533.256  Negative charged surface: 309.57  Volume: 501.5
  Hydrophobic surface: 696.633  Hydrophilic surface: 146.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.