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PUBCHEM-ZINC06904596

 MMsINC code: MMs03895351
Type: Neutral
Formula: C17H28N5O2-3
SMILES:   O=C(NC1[N-]C(NC(=O)C2[N-]CCCC2)CCC1)C1[N-]CCCC1
InChI:   InChI=1/C17H28N5O2/c23-16(12-6-1-3-10-18-12)21-14-8-5-9-15(20-14)22-17(24)13-7-2-4-11-19-13/h12-15H,1-11H2,(H,21,23)(H,22,24)/q-3/t12-,13+,14-,15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.444 g/mol  logS: -1.33358  SlogP: 2.281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522634  Sterimol/B1: 2.21859  Sterimol/B2: 2.43171  Sterimol/B3: 4.47769
  Sterimol/B4: 8.98367  Sterimol/L: 16.96 
 
 Surface and Volume Properties
  Accessible surface: 629.682  Positive charged surface: 453.892  Negative charged surface: 175.79  Volume: 332.625
  Hydrophobic surface: 507.615  Hydrophilic surface: 122.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03895352
PUBCHEM-ZINC06904596