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ASINEX-ZINC01372550

 MMsINC code: MMs00250713
Type: Neutral
Formula: C32H29N5O3
SMILES:   O=C(C)c1ccc(N(C(C(=O)NCc2ccccc2)c2ccccc2C)C(=O)Cn2nnc3c2cccc
3)cc1
InChI:   InChI=1/C32H29N5O3/c1-22-10-6-7-13-27(22)31(32(40)33-20-24-11-4-3-5-12-24)37(26-18-16-25(17-19-26)23(2)38)30(39)21-36-29-15-9-8-14-28(29)34-35-36/h3-19,31H,20-21H2,1-2H3,(H,33,40)/t31-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 531.616 g/mol  logS: -7.43567  SlogP: 5.66152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213012  Sterimol/B1: 3.57648  Sterimol/B2: 5.02553  Sterimol/B3: 7.40671
  Sterimol/B4: 9.84836  Sterimol/L: 19.0631 
 
 Surface and Volume Properties
  Accessible surface: 828.854  Positive charged surface: 452.27  Negative charged surface: 376.583  Volume: 513.625
  Hydrophobic surface: 679.859  Hydrophilic surface: 148.995
 
 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.