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ASINEX-ZINC00902445

 MMsINC code: MMs00212991
Type: Neutral
Formula: C29H28FN5O3
SMILES:   Fc1ccc(cc1)C(N(C(=O)Cn1nnc2c1cccc2)c1cc(ccc1)C(=O)C)C(=O)NC1
CCCC1
InChI:   InChI=1/C29H28FN5O3/c1-19(36)21-7-6-10-24(17-21)35(27(37)18-34-26-12-5-4-11-25(26)32-33-34)28(20-13-15-22(30)16-14-20)29(38)31-23-8-2-3-9-23/h4-7,10-17,23,28H,2-3,8-9,18H2,1H3,(H,31,38)/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.573 g/mol  logS: -6.44475  SlogP: 4.9682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140195  Sterimol/B1: 4.36319  Sterimol/B2: 4.48439  Sterimol/B3: 5.98836
  Sterimol/B4: 9.16271  Sterimol/L: 15.9342 
 
 Surface and Volume Properties
  Accessible surface: 773.365  Positive charged surface: 448.753  Negative charged surface: 324.612  Volume: 478.375
  Hydrophobic surface: 652.116  Hydrophilic surface: 121.249
 
 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: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.