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NCID-ZINC01716276

 MMsINC code: MMs02341927
Type: Ionized
Formula: C10H26N6+2
SMILES:   [NH2+]=C(N(CCNC)C)C(=[NH2+])N(CCNC)C
InChI:   InChI=1/C10H24N6/c1-13-5-7-15(3)9(11)10(12)16(4)8-6-14-2/h11-14H,5-8H2,1-4H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.36 g/mol  logS: 0.38968  SlogP: -4.396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12554  Sterimol/B1: 2.59542  Sterimol/B2: 4.14235  Sterimol/B3: 4.1573
  Sterimol/B4: 5.30478  Sterimol/L: 16.3758 
 
 Surface and Volume Properties
  Accessible surface: 513.204  Positive charged surface: 486.964  Negative charged surface: 26.24  Volume: 260.625
  Hydrophobic surface: 329.022  Hydrophilic surface: 184.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02341924
NCID-ZINC01716276