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ASINEX-ZINC00887358

 MMsINC code: MMs00208535
Type: Neutral
Formula: C31H33F2N7O2
SMILES:   Fc1ccc(cc1)-c1nn(nn1)CC(=O)N(C(C(=O)NC1CCCC1)c1ccc(N(C)C)cc1
)Cc1ccc(F)cc1
InChI:   InChI=1/C31H33F2N7O2/c1-38(2)27-17-11-22(12-18-27)29(31(42)34-26-5-3-4-6-26)39(19-21-7-13-24(32)14-8-21)28(41)20-40-36-30(35-37-40)23-9-15-25(33)16-10-23/h7-18,26,29H,3-6,19-20H2,1-2H3,(H,34,42)/t29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=202.834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 573.648 g/mol  logS: -7.16337  SlogP: 5.1415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875668  Sterimol/B1: 2.39221  Sterimol/B2: 3.53216  Sterimol/B3: 4.71553
  Sterimol/B4: 14.8007  Sterimol/L: 20.9883 
 
 Surface and Volume Properties
  Accessible surface: 892.954  Positive charged surface: 564.595  Negative charged surface: 328.36  Volume: 534.875
  Hydrophobic surface: 806.542  Hydrophilic surface: 86.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.