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PUBCHEM-ZINC05666449

 MMsINC code: MMs03340308
Type: Neutral
Formula: C14H22N6O2+2
SMILES:   O=C1NC(=O)N(C=2NC(=[N+]3CC[NH2+]CC3)N(C1=2)C\C=C\C)C
InChI:   InChI=1/C14H20N6O2/c1-3-4-7-20-10-11(18(2)14(22)17-12(10)21)16-13(20)19-8-5-15-6-9-19/h3-4,15H,5-9H2,1-2H3,(H,17,21,22)/p+2/b4-3+

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Potential Energy
Epot(MMFF94)=25.0772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.37 g/mol  logS: -1.46642  SlogP: -2.2361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180551  Sterimol/B1: 2.43826  Sterimol/B2: 2.45906  Sterimol/B3: 5.4528
  Sterimol/B4: 9.56112  Sterimol/L: 13.6814 
 
 Surface and Volume Properties
  Accessible surface: 544.382  Positive charged surface: 440.341  Negative charged surface: 104.042  Volume: 294.875
  Hydrophobic surface: 319.039  Hydrophilic surface: 225.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.