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PUBCHEM-ZINC01999975

 MMsINC code: MMs02842307
Type: Ionized
Formula: C10H26N4+2
SMILES:   [NH+](C(C)C)(CC(C)C)CCNC(=[NH2+])N
InChI:   InChI=1/C10H24N4/c1-8(2)7-14(9(3)4)6-5-13-10(11)12/h8-9H,5-7H2,1-4H3,(H4,11,12,13)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-21.6767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.346 g/mol  logS: -1.14536  SlogP: -2.4009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18195  Sterimol/B1: 2.06354  Sterimol/B2: 3.30445  Sterimol/B3: 5.22668
  Sterimol/B4: 6.70638  Sterimol/L: 13.2221 
 
 Surface and Volume Properties
  Accessible surface: 476.398  Positive charged surface: 383.418  Negative charged surface: 92.9803  Volume: 237.375
  Hydrophobic surface: 251.456  Hydrophilic surface: 224.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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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Parent related molecule:


MMs02842306
PUBCHEM-ZINC01999975