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ASINEX-ZINC00931140

 MMsINC code: MMs00224708
Type: Neutral
Formula: C29H27N5O4
SMILES:   O(C)c1ccc(cc1)C(N(C(=O)c1nccnc1)c1cc(NC(=O)C)ccc1)C(=O)NCc1c
cccc1
InChI:   InChI=1/C29H27N5O4/c1-20(35)33-23-9-6-10-24(17-23)34(29(37)26-19-30-15-16-31-26)27(22-11-13-25(38-2)14-12-22)28(36)32-18-21-7-4-3-5-8-21/h3-17,19,27H,18H2,1-2H3,(H,32,36)(H,33,35)/t27-/m0/s1

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Potential Energy
Epot(MMFF94)=210.232 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: 0.11362  Sterimol/B1: 3.33321  Sterimol/B2: 5.89678  Sterimol/B3: 6.16229
  Sterimol/B4: 7.91066  Sterimol/L: 17.7199 
 
 Surface and Volume Properties
  Accessible surface: 762.499  Positive charged surface: 511.975  Negative charged surface: 250.524  Volume: 479.25
  Hydrophobic surface: 643.508  Hydrophilic surface: 118.991
 
 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.