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NCID-ZINC01716276

 MMsINC code: MMs02341926
Type: Ionized
Formula: C10H26N6+2
SMILES:   [NH2+](CCN(C(=N)C(N(CC[NH2+]C)C)=N)C)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/b11-9+,12-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.36 g/mol  logS: 0.38968  SlogP: -2.80906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710169  Sterimol/B1: 2.5746  Sterimol/B2: 4.24311  Sterimol/B3: 4.2452
  Sterimol/B4: 4.35533  Sterimol/L: 17.0098 
 
 Surface and Volume Properties
  Accessible surface: 521.245  Positive charged surface: 489.336  Negative charged surface: 31.909  Volume: 259.25
  Hydrophobic surface: 315.82  Hydrophilic surface: 205.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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