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ASINEX-ZINC00906014

 MMsINC code: MMs00214929
Type: Neutral
Formula: C32H38N6O3
SMILES:   O(C)c1ccc(cc1)CN(C(C(=O)NC1CCCCC1)c1ccc(N(C)C)cc1)C(=O)Cn1nn
c2c1cccc2
InChI:   InChI=1/C32H38N6O3/c1-36(2)26-17-15-24(16-18-26)31(32(40)33-25-9-5-4-6-10-25)37(21-23-13-19-27(41-3)20-14-23)30(39)22-38-29-12-8-7-11-28(29)34-35-38/h7-8,11-20,25,31H,4-6,9-10,21-22H2,1-3H3,(H,33,40)/t31-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=215.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 554.695 g/mol  logS: -6.27455  SlogP: 5.3532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733422  Sterimol/B1: 2.22699  Sterimol/B2: 2.59166  Sterimol/B3: 5.09599
  Sterimol/B4: 11.8958  Sterimol/L: 18.4139 
 
 Surface and Volume Properties
  Accessible surface: 845.144  Positive charged surface: 585.258  Negative charged surface: 259.886  Volume: 545.125
  Hydrophobic surface: 737.805  Hydrophilic surface: 107.339
 
 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.