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PUBCHEM-ZINC06523477

 MMsINC code: MMs03781600
Type: Ionized
Formula: C16H25N4O5+
SMILES:   O1C(CCC1N1C=C(C)C(=O)NC1=O)COC(=O)CN1CC[NH2+]CC1
InChI:   InChI=1/C16H24N4O5/c1-11-8-20(16(23)18-15(11)22)13-3-2-12(25-13)10-24-14(21)9-19-6-4-17-5-7-19/h8,12-13,17H,2-7,9-10H2,1H3,(H,18,22,23)/p+1/t12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.399 g/mol  logS: -1.09721  SlogP: -1.6307  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0532643  Sterimol/B1: 2.56946  Sterimol/B2: 2.69559  Sterimol/B3: 4.92566
  Sterimol/B4: 7.48593  Sterimol/L: 19.0408 
 
 Surface and Volume Properties
  Accessible surface: 625.742  Positive charged surface: 484.514  Negative charged surface: 141.228  Volume: 330.625
  Hydrophobic surface: 422.577  Hydrophilic surface: 203.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03781599
PUBCHEM-ZINC06523477