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IFLAB-ZINC04317892

 MMsINC code: MMs02040793
Type: Neutral
Formula: C17H29N5O4
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CC(O)COC(C)C)NCCCCC)C
InChI:   InChI=1/C17H29N5O4/c1-5-6-7-8-18-16-19-14-13(15(24)20-17(25)21(14)4)22(16)9-12(23)10-26-11(2)3/h11-12,23H,5-10H2,1-4H3,(H,18,19)(H,20,24,25)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.3857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.45 g/mol  logS: -3.34646  SlogP: 1.8371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471821  Sterimol/B1: 2.8353  Sterimol/B2: 3.41625  Sterimol/B3: 3.54721
  Sterimol/B4: 11.4074  Sterimol/L: 17.4632 
 
 Surface and Volume Properties
  Accessible surface: 685.775  Positive charged surface: 524.234  Negative charged surface: 161.541  Volume: 358.875
  Hydrophobic surface: 441.313  Hydrophilic surface: 244.462
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.