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ACROSORGANICS-ZINC04262425

 MMsINC code: MMs00017509
Type: Ionized
Formula: C10H31N6+3
SMILES:   [NH2+](CCNCC[NH2+]CCN)CCNCC[NH3+]
InChI:   InChI=1/C10H28N6/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h13-16H,1-12H2/p+3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.4 g/mol  logS: 2.03215  SlogP: -5.507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157325  Sterimol/B1: 2.51197  Sterimol/B2: 2.63675  Sterimol/B3: 3.27776
  Sterimol/B4: 3.31536  Sterimol/L: 22.7397 
 
 Surface and Volume Properties
  Accessible surface: 598.779  Positive charged surface: 572.545  Negative charged surface: 26.2336  Volume: 271.875
  Hydrophobic surface: 334.865  Hydrophilic surface: 263.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00017507
ACROSORGANICS-ZINC04262425