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NCID-ZINC01685585

 MMsINC code: MMs02318758
Type: Ionized
Formula: C22H22N6O2+2
SMILES:   O=C(Nc1cc(ccc1)C(=[NH2+])N)c1cc(ccc1)C(=O)Nc1cc(ccc1)C(=[NH2
+])N
InChI:   InChI=1/C22H20N6O2/c23-19(24)13-4-2-8-17(11-13)27-21(29)15-6-1-7-16(10-15)22(30)28-18-9-3-5-14(12-18)20(25)26/h1-12H,(H3,23,24)(H3,25,26)(H,27,29)(H,28,30)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.458 g/mol  logS: -6.18184  SlogP: -0.88  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256974  Sterimol/B1: 3.31963  Sterimol/B2: 3.437  Sterimol/B3: 3.64716
  Sterimol/B4: 7.60623  Sterimol/L: 20.535 
 
 Surface and Volume Properties
  Accessible surface: 718.183  Positive charged surface: 457.626  Negative charged surface: 260.557  Volume: 388.25
  Hydrophobic surface: 391.967  Hydrophilic surface: 326.216
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02318757
NCID-ZINC01685585