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CHEMDIV-ZINC04793898

 MMsINC code: MMs00957061
Type: Neutral
Formula: C28H27N3O3
SMILES:   O(C)c1cc(ccc1)CNC(=O)C1c2c(cccc2)C(=O)N(C)C1c1c2c(n(c1)C)ccc
c2
InChI:   InChI=1/C28H27N3O3/c1-30-17-23(20-11-6-7-14-24(20)30)26-25(21-12-4-5-13-22(21)28(33)31(26)2)27(32)29-16-18-9-8-10-19(15-18)34-3/h4-15,17,25-26H,16H2,1-3H3,(H,29,32)/t25-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.542 g/mol  logS: -5.42611  SlogP: 5.1349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178922  Sterimol/B1: 3.72318  Sterimol/B2: 3.75226  Sterimol/B3: 6.71596
  Sterimol/B4: 8.06396  Sterimol/L: 16.6202 
 
 Surface and Volume Properties
  Accessible surface: 711.907  Positive charged surface: 481.849  Negative charged surface: 227.861  Volume: 438.75
  Hydrophobic surface: 644.175  Hydrophilic surface: 67.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.