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IFLAB-ZINC04371095

 MMsINC code: MMs02048637
Type: Neutral
Formula: C20H27N5O5
SMILES:   O(CC(O)Cn1c2c(nc1NCCCO)N(C)C(=O)NC2=O)c1cc(C)c(cc1)C
InChI:   InChI=1/C20H27N5O5/c1-12-5-6-15(9-13(12)2)30-11-14(27)10-25-16-17(22-19(25)21-7-4-8-26)24(3)20(29)23-18(16)28/h5-6,9,14,26-27H,4,7-8,10-11H2,1-3H3,(H,21,22)(H,23,28,29)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.1297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.466 g/mol  logS: -3.78177  SlogP: 1.30014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057292  Sterimol/B1: 3.18906  Sterimol/B2: 5.12915  Sterimol/B3: 6.79741
  Sterimol/B4: 8.08531  Sterimol/L: 18.4032 
 
 Surface and Volume Properties
  Accessible surface: 722.296  Positive charged surface: 516.521  Negative charged surface: 205.775  Volume: 391.625
  Hydrophobic surface: 495.022  Hydrophilic surface: 227.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules: no related molecules available.