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PUBCHEM-ZINC06904521

 MMsINC code: MMs03895259
Type: Ionized
Formula: C17H33N5O2+2
SMILES:   O=C(NC1NC(NC(=O)C2[NH2+]CCCC2)CCC1)C1[NH2+]CCCC1
InChI:   InChI=1/C17H31N5O2/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/h12-15,18-20H,1-11H2,(H,21,23)(H,22,24)/p+2/t12-,13+,14-,15+

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Potential Energy
Epot(MMFF94)=-16.4332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.484 g/mol  logS: -1.21163  SlogP: -2.1237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310262  Sterimol/B1: 2.51783  Sterimol/B2: 2.63345  Sterimol/B3: 3.51226
  Sterimol/B4: 8.76403  Sterimol/L: 18.7784 
 
 Surface and Volume Properties
  Accessible surface: 641.066  Positive charged surface: 543.206  Negative charged surface: 97.86  Volume: 348.125
  Hydrophobic surface: 481.072  Hydrophilic surface: 159.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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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MMs03895258
PUBCHEM-ZINC06904521