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PUBCHEM-ZINC00930819

 MMsINC code: MMs02743520
Type: Neutral
Formula: C30H33N3O4
SMILES:   O1c2c(OCC1C(=O)N(C(C(=O)NC1CCCCC1)c1ccc(cc1)C)Cc1cccnc1)cccc
2
InChI:   InChI=1/C30H33N3O4/c1-21-13-15-23(16-14-21)28(29(34)32-24-9-3-2-4-10-24)33(19-22-8-7-17-31-18-22)30(35)27-20-36-25-11-5-6-12-26(25)37-27/h5-8,11-18,24,27-28H,2-4,9-10,19-20H2,1H3,(H,32,34)/t27-,28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.611 g/mol  logS: -6.09635  SlogP: 5.11072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13191  Sterimol/B1: 2.02624  Sterimol/B2: 4.26349  Sterimol/B3: 6.142
  Sterimol/B4: 10.0146  Sterimol/L: 19.8496 
 
 Surface and Volume Properties
  Accessible surface: 769.036  Positive charged surface: 515.476  Negative charged surface: 253.56  Volume: 483.5
  Hydrophobic surface: 700.486  Hydrophilic surface: 68.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.