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IBS-ZINC01754501

 MMsINC code: MMs01772829
Type: Tautomer
Formula: C27H30N4O5
SMILES:   O=C1/C(=C(\O)/c2c(C)c([nH]c2C)C(OCC)=O)/C(N(CCCn2ccnc2)C1=O)
c1ccc(cc1)C
InChI:   InChI=1/C27H30N4O5/c1-5-36-27(35)22-17(3)20(18(4)29-22)24(32)21-23(19-9-7-16(2)8-10-19)31(26(34)25(21)33)13-6-12-30-14-11-28-15-30/h7-11,14-15,23,29,32H,5-6,12-13H2,1-4H3/b24-21+/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.56 g/mol  logS: -4.6098  SlogP: 4.18706  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114056  Sterimol/B1: 3.74889  Sterimol/B2: 5.11715  Sterimol/B3: 6.44799
  Sterimol/B4: 6.51754  Sterimol/L: 20.6739 
 
 Surface and Volume Properties
  Accessible surface: 783.74  Positive charged surface: 532.521  Negative charged surface: 251.219  Volume: 469.625
  Hydrophobic surface: 580.598  Hydrophilic surface: 203.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs01772826
IBS-ZINC01754501