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IFLAB-ZINC04371097

 MMsINC code: MMs02048638
Type: Neutral
Formula: C20H27N5O5
SMILES:   O(CC(O)Cn1c2c(nc1NCC(O)C)N(C)C(=O)NC2=O)c1cc(C)c(cc1)C
InChI:   InChI=1/C20H27N5O5/c1-11-5-6-15(7-12(11)2)30-10-14(27)9-25-16-17(22-19(25)21-8-13(3)26)24(4)20(29)23-18(16)28/h5-7,13-14,26-27H,8-10H2,1-4H3,(H,21,22)(H,23,28,29)/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.466 g/mol  logS: -3.90721  SlogP: 1.29854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593829  Sterimol/B1: 3.15683  Sterimol/B2: 5.16753  Sterimol/B3: 6.98656
  Sterimol/B4: 7.14275  Sterimol/L: 18.2123 
 
 Surface and Volume Properties
  Accessible surface: 717.686  Positive charged surface: 494.015  Negative charged surface: 223.671  Volume: 389.875
  Hydrophobic surface: 476.482  Hydrophilic surface: 241.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.