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NIH-ZINC04399805

 MMsINC code: MMs02535291
Type: Neutral
Formula: C27H32N4O5
SMILES:   O(C)c1c(OC)cc(cc1OC)C(N(C(=O)c1nccnc1)Cc1ccccc1)C(=O)NC(C)(C
)C
InChI:   InChI=1/C27H32N4O5/c1-27(2,3)30-25(32)23(19-14-21(34-4)24(36-6)22(15-19)35-5)31(17-18-10-8-7-9-11-18)26(33)20-16-28-12-13-29-20/h7-16,23H,17H2,1-6H3,(H,30,32)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=251.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.576 g/mol  logS: -3.9028  SlogP: 4.1627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.312184  Sterimol/B1: 4.08106  Sterimol/B2: 4.9782  Sterimol/B3: 5.99445
  Sterimol/B4: 11.4409  Sterimol/L: 16.346 
 
 Surface and Volume Properties
  Accessible surface: 766.858  Positive charged surface: 605.54  Negative charged surface: 161.318  Volume: 473.75
  Hydrophobic surface: 648.436  Hydrophilic surface: 118.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.