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PUBCHEM-ZINC05011388

 MMsINC code: MMs03189174
Type: Neutral
Formula: C15H26N4
SMILES:   n1c2cccc1C(NCCCNCCCNC2C)C
InChI:   InChI=1/C15H26N4/c1-12-14-6-3-7-15(19-14)13(2)18-11-5-9-16-8-4-10-17-12/h3,6-7,12-13,16-18H,4-5,8-11H2,1-2H3/t12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.401 g/mol  logS: -0.88732  SlogP: 1.9572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124086  Sterimol/B1: 2.47657  Sterimol/B2: 3.40848  Sterimol/B3: 3.9916
  Sterimol/B4: 7.96258  Sterimol/L: 12.0276 
 
 Surface and Volume Properties
  Accessible surface: 485.387  Positive charged surface: 380.595  Negative charged surface: 104.792  Volume: 285
  Hydrophobic surface: 402.679  Hydrophilic surface: 82.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03189175
PUBCHEM-ZINC05011388