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ENAMINE-ZINC03287139

 MMsINC code: MMs01351072
Type: Neutral
Formula: C17H28N4O5
SMILES:   O=C1NC(=O)N(CCCC)C(N)=C1N(C(=O)CCC(O)=O)CCCCC
InChI:   InChI=1/C17H28N4O5/c1-3-5-7-11-20(12(22)8-9-13(23)24)14-15(18)21(10-6-4-2)17(26)19-16(14)25/h3-11,18H2,1-2H3,(H,23,24)(H,19,25,26)

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Potential Energy
Epot(MMFF94)=25.8868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.434 g/mol  logS: -2.84861  SlogP: 1.3497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112962  Sterimol/B1: 2.16978  Sterimol/B2: 2.66394  Sterimol/B3: 5.89799
  Sterimol/B4: 11.1071  Sterimol/L: 16.6009 
 
 Surface and Volume Properties
  Accessible surface: 659.295  Positive charged surface: 461.533  Negative charged surface: 197.762  Volume: 350.5
  Hydrophobic surface: 359.575  Hydrophilic surface: 299.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01351073
ENAMINE-ZINC03287139