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PUBCHEM-ZINC05116873

 MMsINC code: MMs03204533
Type: Ionized
Formula: C16H22N5O5+
SMILES:   O1C(CCC1=O)C(=O)NC(Cc1[nH+]c[nH]c1)C(=O)N1CCCC1C(=O)N
InChI:   InChI=1/C16H21N5O5/c17-14(23)11-2-1-5-21(11)16(25)10(6-9-7-18-8-19-9)20-15(24)12-3-4-13(22)26-12/h7-8,10-12H,1-6H2,(H2,17,23)(H,18,19)(H,20,24)/p+1/t10-,11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.382 g/mol  logS: -1.86345  SlogP: -1.96203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118012  Sterimol/B1: 2.88182  Sterimol/B2: 4.34986  Sterimol/B3: 5.35384
  Sterimol/B4: 6.97056  Sterimol/L: 15.4196 
 
 Surface and Volume Properties
  Accessible surface: 589.36  Positive charged surface: 432.05  Negative charged surface: 157.31  Volume: 324.875
  Hydrophobic surface: 279.956  Hydrophilic surface: 309.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 3
 
 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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Parent related molecule:


MMs03204532
PUBCHEM-ZINC05116873