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ASINEX-ZINC00906039

 MMsINC code: MMs00214948
Type: Neutral
Formula: C32H33N5O5
SMILES:   O(C(=O)c1ccc(cc1)C(N(C(=O)Cn1nnc2c1cccc2)c1ccc(cc1)C(=O)C)C(
=O)NC1CCCCC1)C
InChI:   InChI=1/C32H33N5O5/c1-21(38)22-16-18-26(19-17-22)37(29(39)20-36-28-11-7-6-10-27(28)34-35-36)30(31(40)33-25-8-4-3-5-9-25)23-12-14-24(15-13-23)32(41)42-2/h6-7,10-19,25,30H,3-5,8-9,20H2,1-2H3,(H,33,40)/t30-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.53 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 567.646 g/mol  logS: -7.04672  SlogP: 5.0058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155351  Sterimol/B1: 2.38829  Sterimol/B2: 3.85187  Sterimol/B3: 6.13672
  Sterimol/B4: 14.3339  Sterimol/L: 18.362 
 
 Surface and Volume Properties
  Accessible surface: 884.436  Positive charged surface: 562.013  Negative charged surface: 322.423  Volume: 539.125
  Hydrophobic surface: 709.249  Hydrophilic surface: 175.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.