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ENAMINE-ZINC03287139

 MMsINC code: MMs01351073
Type: Ionized
Formula: C17H27N4O5-
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)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.1556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.426 g/mol  logS: -3.10906  SlogP: 0.015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107489  Sterimol/B1: 2.22031  Sterimol/B2: 2.5716  Sterimol/B3: 5.8618
  Sterimol/B4: 11.0002  Sterimol/L: 17.2953 
 
 Surface and Volume Properties
  Accessible surface: 658.31  Positive charged surface: 440.898  Negative charged surface: 217.412  Volume: 354.5
  Hydrophobic surface: 358.616  Hydrophilic surface: 299.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01351072
ENAMINE-ZINC03287139