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NCID-ZINC01685582

MMsINC code: MMs02318752

Type: Ionized
Formula: C22H22N6O2+2
SMILES:   O=C(Nc1ccc(cc1)C(=[NH2+])N)c1ccc(cc1)C(=O)Nc1ccc(cc1)C(=[NH2
+])N
InChI:   InChI=1/C22H20N6O2/c23-19(24)13-5-9-17(10-6-13)27-21(29)15-1-2-16(4-3-15)22(30)28-18-11-7-14(8-12-18)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)=66.4519 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: 0.0135635  Sterimol/B1: 3.03973  Sterimol/B2: 3.05359  Sterimol/B3: 3.16775
  Sterimol/B4: 5.76132  Sterimol/L: 24.0909 
 
 Surface and Volume Properties
  Accessible surface: 716.854  Positive charged surface: 460.845  Negative charged surface: 256.009  Volume: 385.75
  Hydrophobic surface: 388.876  Hydrophilic surface: 327.978
 
 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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MMs02318751
NCID-ZINC01685582