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PUBCHEM-ZINC06190871

 MMsINC code: MMs03591104
Type: Neutral
Formula: C30H36N4O3
SMILES:   O(C)c1ccc(cc1)CN(C(C(=O)NC1CCCCC1)c1ccc(cc1)C(C)C)C(=O)c1ncc
nc1
InChI:   InChI=1/C30H36N4O3/c1-21(2)23-11-13-24(14-12-23)28(29(35)33-25-7-5-4-6-8-25)34(30(36)27-19-31-17-18-32-27)20-22-9-15-26(37-3)16-10-22/h9-19,21,25,28H,4-8,20H2,1-3H3,(H,33,35)/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=220.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.643 g/mol  logS: -5.79591  SlogP: 5.8031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.415792  Sterimol/B1: 2.88707  Sterimol/B2: 4.88201  Sterimol/B3: 7.92842
  Sterimol/B4: 9.28776  Sterimol/L: 15.0976 
 
 Surface and Volume Properties
  Accessible surface: 749.872  Positive charged surface: 567.991  Negative charged surface: 181.881  Volume: 497.375
  Hydrophobic surface: 635.517  Hydrophilic surface: 114.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.