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PUBCHEM-ZINC05011395

 MMsINC code: MMs03189183
Type: Neutral
Formula: C15H27N5
SMILES:   n1c2cccc1C(NCCNCCNCCNC2C)C
InChI:   InChI=1/C15H27N5/c1-12-14-4-3-5-15(20-14)13(2)19-11-9-17-7-6-16-8-10-18-12/h3-5,12-13,16-19H,6-11H2,1-2H3/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.416 g/mol  logS: -0.25072  SlogP: 0.7666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126979  Sterimol/B1: 2.38286  Sterimol/B2: 2.41389  Sterimol/B3: 4.32146
  Sterimol/B4: 9.19605  Sterimol/L: 12.5969 
 
 Surface and Volume Properties
  Accessible surface: 517.025  Positive charged surface: 420.17  Negative charged surface: 96.8549  Volume: 299.125
  Hydrophobic surface: 408.12  Hydrophilic surface: 108.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03189184
PUBCHEM-ZINC05011395