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PUBCHEM-ZINC05825269

 MMsINC code: MMs03402466
Type: Neutral
Formula: C16H26N5O2+
SMILES:   O=C1NC(=O)N(C=2NC(=[N+](CCCC)CCCC)N(C1=2)C=C)C
InChI:   InChI=1/C16H25N5O2/c1-5-8-10-20(11-9-6-2)15-17-13-12(21(15)7-3)14(22)18-16(23)19(13)4/h7H,3,5-6,8-11H2,1-2,4H3,(H,18,22,23)/p+1

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Potential Energy
Epot(MMFF94)=40.2159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.417 g/mol  logS: -3.09978  SlogP: 1.3545  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.364586  Sterimol/B1: 2.3203  Sterimol/B2: 4.74726  Sterimol/B3: 5.29345
  Sterimol/B4: 9.0236  Sterimol/L: 12.8667 
 
 Surface and Volume Properties
  Accessible surface: 584.112  Positive charged surface: 441.305  Negative charged surface: 142.807  Volume: 320.125
  Hydrophobic surface: 382.479  Hydrophilic surface: 201.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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: 1
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Ions/Tautomers related molecules: no related molecules available.