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ASINEX-ZINC00931145

 MMsINC code: MMs00224713
Type: Neutral
Formula: C29H28N4O4
SMILES:   O(C)c1ccc(cc1)C(N(C(=O)c1nccnc1)Cc1ccc(OC)cc1)C(=O)NCc1ccccc
1
InChI:   InChI=1/C29H28N4O4/c1-36-24-12-8-22(9-13-24)20-33(29(35)26-19-30-16-17-31-26)27(23-10-14-25(37-2)15-11-23)28(34)32-18-21-6-4-3-5-7-21/h3-17,19,27H,18,20H2,1-2H3,(H,32,34)/t27-/m1/s1

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Potential Energy
Epot(MMFF94)=199.1 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.567 g/mol  logS: -4.63869  SlogP: 4.8222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.31215  Sterimol/B1: 2.60663  Sterimol/B2: 4.02025  Sterimol/B3: 8.18474
  Sterimol/B4: 10.6027  Sterimol/L: 17.6996 
 
 Surface and Volume Properties
  Accessible surface: 773.541  Positive charged surface: 537.423  Negative charged surface: 236.118  Volume: 478.25
  Hydrophobic surface: 681.746  Hydrophilic surface: 91.795
 
 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: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.