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ASINEX-ZINC00931139

 MMsINC code: MMs00224707
Type: Neutral
Formula: C29H27N5O4
SMILES:   O(C)c1ccc(cc1)C(N(C(=O)c1nccnc1)c1ccc(NC(=O)C)cc1)C(=O)NCc1c
cccc1
InChI:   InChI=1/C29H27N5O4/c1-20(35)33-23-10-12-24(13-11-23)34(29(37)26-19-30-16-17-31-26)27(22-8-14-25(38-2)15-9-22)28(36)32-18-21-6-4-3-5-7-21/h3-17,19,27H,18H2,1-2H3,(H,32,36)(H,33,35)/t27-/m1/s1

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Potential Energy
Epot(MMFF94)=213.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 509.566 g/mol  logS: -4.85372  SlogP: 4.51  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891742  Sterimol/B1: 3.98247  Sterimol/B2: 4.91882  Sterimol/B3: 6.92854
  Sterimol/B4: 7.37084  Sterimol/L: 19.2547 
 
 Surface and Volume Properties
  Accessible surface: 783.435  Positive charged surface: 531.045  Negative charged surface: 252.391  Volume: 484.375
  Hydrophobic surface: 653.912  Hydrophilic surface: 129.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.